WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₆H₆N₂O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-416.986821749 Hartree
Dipole Moment	1.8990 Debye
Server	batch (140893)
CPU time	85.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.8803829	0.12943564111
b	1.2289521	0.04099342953
c	0.9433594	0.03146708247

Partial Charges

Atom	Symbol	Charge
1	C	-0.144008
2	C	0.046344
3	N	-0.411800
4	C	-0.008572
5	C	0.062910
6	C	-0.125149
7	H	0.178463
8	C	0.535353
9	N	-0.753082
10	H	0.344530
11	H	0.337012
12	O	-0.499541
13	H	0.141205
14	H	0.149792
15	H	0.146542

Molecular Orbitals

Display Range		- / 147
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.12076 Hartree
2	-	2	-14.36478 Hartree
3	-	2	-14.34042 Hartree
4	-	2	-10.30018 Hartree
5	-	2	-10.23763 Hartree
6	-	2	-10.23443 Hartree
7	-	2	-10.21598 Hartree
8	-	2	-10.21458 Hartree
9	-	2	-10.20859 Hartree
10	-	2	-1.03927 Hartree
11	-	2	-0.95104 Hartree
12	-	2	-0.91146 Hartree
13	-	2	-0.81595 Hartree
14	-	2	-0.77658 Hartree
15	-	2	-0.66430 Hartree
16	-	2	-0.64010 Hartree
17	-	2	-0.59292 Hartree
18	-	2	-0.55833 Hartree
19	-	2	-0.52331 Hartree
20	-	2	-0.50404 Hartree
21	-	2	-0.47738 Hartree
22	-	2	-0.44724 Hartree
23	-	2	-0.42649 Hartree
24	-	2	-0.41887 Hartree
25	-	2	-0.40445 Hartree
26	-	2	-0.39334 Hartree
27	-	2	-0.37893 Hartree
28	-	2	-0.29471 Hartree
29	-	2	-0.28128 Hartree
30	-	2	-0.27309 Hartree
31	-	2	-0.26875 Hartree
32	-	2	-0.25372 Hartree
33	-	0	-0.04902 Hartree
34	-	0	-0.03006 Hartree
35	-	0	0.04768 Hartree
36	-	0	0.07279 Hartree
37	-	0	0.10561 Hartree
38	-	0	0.12053 Hartree
39	-	0	0.15332 Hartree
40	-	0	0.15582 Hartree
41	-	0	0.16438 Hartree
42	-	0	0.17899 Hartree
43	-	0	0.23249 Hartree
44	-	0	0.24875 Hartree
45	-	0	0.28488 Hartree
46	-	0	0.29440 Hartree
47	-	0	0.32031 Hartree
48	-	0	0.35152 Hartree
49	-	0	0.41298 Hartree
50	-	0	0.43745 Hartree
51	-	0	0.45408 Hartree
52	-	0	0.50285 Hartree
53	-	0	0.54146 Hartree
54	-	0	0.55181 Hartree
55	-	0	0.55996 Hartree
56	-	0	0.58346 Hartree
57	-	0	0.58572 Hartree
58	-	0	0.58793 Hartree
59	-	0	0.60788 Hartree
60	-	0	0.62673 Hartree
61	-	0	0.63426 Hartree
62	-	0	0.64209 Hartree
63	-	0	0.65773 Hartree
64	-	0	0.67597 Hartree
65	-	0	0.69531 Hartree
66	-	0	0.72508 Hartree
67	-	0	0.75095 Hartree
68	-	0	0.78910 Hartree
69	-	0	0.81083 Hartree
70	-	0	0.81983 Hartree
71	-	0	0.83800 Hartree
72	-	0	0.85036 Hartree
73	-	0	0.86170 Hartree
74	-	0	0.86710 Hartree
75	-	0	0.88327 Hartree
76	-	0	0.91175 Hartree
77	-	0	0.91739 Hartree
78	-	0	0.97094 Hartree
79	-	0	0.97923 Hartree
80	-	0	1.00980 Hartree
81	-	0	1.04444 Hartree
82	-	0	1.05617 Hartree
83	-	0	1.07471 Hartree
84	-	0	1.14447 Hartree
85	-	0	1.17102 Hartree
86	-	0	1.18336 Hartree
87	-	0	1.21633 Hartree
88	-	0	1.24378 Hartree
89	-	0	1.29430 Hartree
90	-	0	1.32921 Hartree
91	-	0	1.38250 Hartree
92	-	0	1.40463 Hartree
93	-	0	1.41580 Hartree
94	-	0	1.43260 Hartree
95	-	0	1.46026 Hartree
96	-	0	1.47573 Hartree
97	-	0	1.49600 Hartree
98	-	0	1.51267 Hartree
99	-	0	1.64388 Hartree
100	-	0	1.68472 Hartree
101	-	0	1.71585 Hartree
102	-	0	1.75213 Hartree
103	-	0	1.78871 Hartree
104	-	0	1.80219 Hartree
105	-	0	1.82994 Hartree
106	-	0	1.85977 Hartree
107	-	0	1.88876 Hartree
108	-	0	1.89027 Hartree
109	-	0	1.94026 Hartree
110	-	0	2.00707 Hartree
111	-	0	2.04009 Hartree
112	-	0	2.08749 Hartree
113	-	0	2.11394 Hartree
114	-	0	2.13837 Hartree
115	-	0	2.16239 Hartree
116	-	0	2.18031 Hartree
117	-	0	2.19211 Hartree
118	-	0	2.23963 Hartree
119	-	0	2.25912 Hartree
120	-	0	2.30840 Hartree
121	-	0	2.34217 Hartree
122	-	0	2.35812 Hartree
123	-	0	2.43080 Hartree
124	-	0	2.48465 Hartree
125	-	0	2.53207 Hartree
126	-	0	2.57711 Hartree
127	-	0	2.60277 Hartree
128	-	0	2.62343 Hartree
129	-	0	2.66567 Hartree
130	-	0	2.70068 Hartree
131	-	0	2.72893 Hartree
132	-	0	2.76676 Hartree
133	-	0	2.79161 Hartree
134	-	0	2.90417 Hartree
135	-	0	2.97904 Hartree
136	-	0	3.04221 Hartree
137	-	0	3.14911 Hartree
138	-	0	3.39121 Hartree
139	-	0	3.81148 Hartree
140	-	0	4.00993 Hartree
141	-	0	4.05410 Hartree
142	-	0	4.11219 Hartree
143	-	0	4.13331 Hartree
144	-	0	4.21218 Hartree
145	-	0	4.32746 Hartree
146	-	0	4.44747 Hartree
147	-	0	4.65181 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.27329
2	C	0.03307
3	N	-0.44994
4	C	0.03772
5	C	-0.18671
6	C	-0.15767
7	H	0.26431
8	C	0.67621
9	N	-0.85453
10	H	0.41961
11	H	0.40846
12	O	-0.60915
13	H	0.21934
14	H	0.22631
15	H	0.24626

Natural Atomic Orbitals

Display Range		- / 147
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999080380	-10.062890137 Hartree
2	C1 Val(2S)	0.978602323	-0.195402003 Hartree
3	C1 Ryd(3S)	0.000642030	1.134737076 Hartree
4	C1 Ryd(4S)	0.000046346	4.045824009 Hartree
5	C1 Val(2p)	1.110339790	-0.059249385 Hartree
6	C1 Ryd(3p)	0.003945883	0.800598400 Hartree
7	C1 Val(2p)	1.166337837	-0.072908936 Hartree
8	C1 Ryd(3p)	0.004723798	0.984942049 Hartree
9	C1 Val(2p)	1.006271170	-0.121368345 Hartree
10	C1 Ryd(3p)	0.000571532	0.610408769 Hartree
11	C1 Ryd(3d)	0.000832280	2.352822934 Hartree
12	C1 Ryd(3d)	0.000430003	1.887238527 Hartree
13	C1 Ryd(3d)	0.000389717	1.846088232 Hartree
14	C1 Ryd(3d)	0.000652094	2.377581597 Hartree
15	C1 Ryd(3d)	0.000426426	2.262221929 Hartree
16	C2 Cor(1S)	1.999206455	-10.099132469 Hartree
17	C2 Val(2S)	0.939374821	-0.186174315 Hartree
18	C2 Ryd(3S)	0.001420723	1.076219103 Hartree
19	C2 Ryd(4S)	0.000091571	3.874203830 Hartree
20	C2 Val(2p)	1.145332568	-0.065164542 Hartree
21	C2 Ryd(3p)	0.005856224	1.020726109 Hartree
22	C2 Val(2p)	0.943900560	-0.019796139 Hartree
23	C2 Ryd(3p)	0.009921482	0.614407614 Hartree
24	C2 Val(2p)	0.916650396	-0.119873375 Hartree
25	C2 Ryd(3p)	0.000976528	0.587860062 Hartree
26	C2 Ryd(3d)	0.000895499	2.430385283 Hartree
27	C2 Ryd(3d)	0.000387139	1.844579685 Hartree
28	C2 Ryd(3d)	0.000824718	2.085248619 Hartree
29	C2 Ryd(3d)	0.001699612	2.495066599 Hartree
30	C2 Ryd(3d)	0.000395162	2.294960226 Hartree
31	N3 Cor(1S)	1.999480308	-14.146662166 Hartree
32	N3 Val(2S)	1.376339678	-0.519330165 Hartree
33	N3 Ryd(3S)	0.000604512	1.726427439 Hartree
34	N3 Ryd(4S)	0.000010635	3.929421492 Hartree
35	N3 Val(2p)	1.310274559	-0.172448178 Hartree
36	N3 Ryd(3p)	0.004427498	1.106423004 Hartree
37	N3 Val(2p)	1.585376500	-0.207047626 Hartree
38	N3 Ryd(3p)	0.005970483	0.941134477 Hartree
39	N3 Val(2p)	1.156007164	-0.178188475 Hartree
40	N3 Ryd(3p)	0.000508401	0.829992510 Hartree
41	N3 Ryd(3d)	0.002721454	2.134151318 Hartree
42	N3 Ryd(3d)	0.000867431	1.771144914 Hartree
43	N3 Ryd(3d)	0.002287684	1.767932106 Hartree
44	N3 Ryd(3d)	0.002933536	2.249794389 Hartree
45	N3 Ryd(3d)	0.002131523	2.070486458 Hartree
46	C4 Cor(1S)	1.999143913	-10.099311480 Hartree
47	C4 Val(2S)	0.923282552	-0.177752349 Hartree
48	C4 Ryd(3S)	0.001585991	1.109614331 Hartree
49	C4 Ryd(4S)	0.000113625	3.841139076 Hartree
50	C4 Val(2p)	0.946455665	-0.032041246 Hartree
51	C4 Ryd(3p)	0.008628005	0.782174111 Hartree
52	C4 Val(2p)	1.139150376	-0.062238588 Hartree
53	C4 Ryd(3p)	0.006536035	0.902784805 Hartree
54	C4 Val(2p)	0.932400883	-0.124657063 Hartree
55	C4 Ryd(3p)	0.000860516	0.602407546 Hartree
56	C4 Ryd(3d)	0.001698329	2.486288951 Hartree
57	C4 Ryd(3d)	0.000837837	2.088467588 Hartree
58	C4 Ryd(3d)	0.000396417	1.872182690 Hartree
59	C4 Ryd(3d)	0.000827896	2.503394648 Hartree
60	C4 Ryd(3d)	0.000357517	2.312090258 Hartree
61	C5 Cor(1S)	1.998891569	-10.066110857 Hartree
62	C5 Val(2S)	0.923654836	-0.174088891 Hartree
63	C5 Ryd(3S)	0.001276021	1.016509026 Hartree
64	C5 Ryd(4S)	0.000054711	4.187930900 Hartree
65	C5 Val(2p)	1.100038344	-0.083391845 Hartree
66	C5 Ryd(3p)	0.004844675	1.270902970 Hartree
67	C5 Val(2p)	1.108639079	-0.074601021 Hartree
68	C5 Ryd(3p)	0.005184552	1.069600211 Hartree
69	C5 Val(2p)	1.040913729	-0.121684874 Hartree
70	C5 Ryd(3p)	0.000557112	0.690657290 Hartree
71	C5 Ryd(3d)	0.000641223	2.514615441 Hartree
72	C5 Ryd(3d)	0.000374760	1.919567583 Hartree
73	C5 Ryd(3d)	0.000475884	1.934084748 Hartree
74	C5 Ryd(3d)	0.000818666	2.432266354 Hartree
75	C5 Ryd(3d)	0.000346908	2.313749121 Hartree
76	C6 Cor(1S)	1.999060360	-10.065601332 Hartree
77	C6 Val(2S)	0.964056701	-0.182599563 Hartree
78	C6 Ryd(3S)	0.000731133	1.138082879 Hartree
79	C6 Ryd(4S)	0.000054678	4.045171833 Hartree
80	C6 Val(2p)	1.094108310	-0.056038423 Hartree
81	C6 Ryd(3p)	0.005031637	0.872122667 Hartree
82	C6 Val(2p)	1.174652570	-0.068904173 Hartree
83	C6 Ryd(3p)	0.005483832	0.998433012 Hartree
84	C6 Val(2p)	0.911237392	-0.117731334 Hartree
85	C6 Ryd(3p)	0.000422019	0.610645876 Hartree
86	C6 Ryd(3d)	0.000849193	2.372919666 Hartree
87	C6 Ryd(3d)	0.000513028	1.898083922 Hartree
88	C6 Ryd(3d)	0.000403290	1.847979189 Hartree
89	C6 Ryd(3d)	0.000651910	2.416842081 Hartree
90	C6 Ryd(3d)	0.000411223	2.280227819 Hartree
91	H7 Val(1S)	0.734003464	0.101870548 Hartree
92	H7 Ryd(2S)	0.001685765	0.583558665 Hartree
93	C8 Cor(1S)	1.999324477	-10.174040376 Hartree
94	C8 Val(2S)	0.774579765	-0.136129068 Hartree
95	C8 Ryd(3S)	0.004013819	1.445150500 Hartree
96	C8 Ryd(4S)	0.000372000	3.165826636 Hartree
97	C8 Val(2p)	0.929084077	-0.029452216 Hartree
98	C8 Ryd(3p)	0.010278505	0.751385491 Hartree
99	C8 Val(2p)	0.776802964	0.000920753 Hartree
100	C8 Ryd(3p)	0.015495325	0.840389932 Hartree
101	C8 Val(2p)	0.804108800	-0.112038426 Hartree
102	C8 Ryd(3p)	0.001545618	0.604549589 Hartree
103	C8 Ryd(3d)	0.002075786	2.549455672 Hartree
104	C8 Ryd(3d)	0.000864234	1.986063396 Hartree
105	C8 Ryd(3d)	0.002173156	2.236262777 Hartree
106	C8 Ryd(3d)	0.002487354	2.576324778 Hartree
107	C8 Ryd(3d)	0.000580439	2.342492446 Hartree
108	N9 Cor(1S)	1.999486527	-14.214062462 Hartree
109	N9 Val(2S)	1.355301045	-0.572910907 Hartree
110	N9 Ryd(3S)	0.000707301	1.378931419 Hartree
111	N9 Ryd(4S)	0.000022998	3.747606344 Hartree
112	N9 Val(2p)	1.397430847	-0.233831340 Hartree
113	N9 Ryd(3p)	0.001286835	1.049862901 Hartree
114	N9 Val(2p)	1.404092580	-0.239394878 Hartree
115	N9 Ryd(3p)	0.002175082	0.887020005 Hartree
116	N9 Val(2p)	1.688877594	-0.258180062 Hartree
117	N9 Ryd(3p)	0.002245120	0.769006263 Hartree
118	N9 Ryd(3d)	0.000528649	2.269953227 Hartree
119	N9 Ryd(3d)	0.000387631	1.847742704 Hartree
120	N9 Ryd(3d)	0.000878577	2.077922753 Hartree
121	N9 Ryd(3d)	0.000572705	2.291624389 Hartree
122	N9 Ryd(3d)	0.000534055	2.097242299 Hartree
123	H10 Val(1S)	0.577793869	0.129130448 Hartree
124	H10 Ryd(2S)	0.002596729	0.566922530 Hartree
125	H11 Val(1S)	0.590202020	0.115710825 Hartree
126	H11 Ryd(2S)	0.001335296	0.587633200 Hartree
127	O12 Cor(1S)	1.999802868	-18.857676402 Hartree
128	O12 Val(2S)	1.698994917	-0.869893345 Hartree
129	O12 Ryd(3S)	0.000355989	2.059046407 Hartree
130	O12 Ryd(4S)	0.000074816	3.481197501 Hartree
131	O12 Val(2p)	1.800296573	-0.249455308 Hartree
132	O12 Ryd(3p)	0.001438461	1.246377598 Hartree
133	O12 Val(2p)	1.619958305	-0.273539245 Hartree
134	O12 Ryd(3p)	0.000727611	1.287923758 Hartree
135	O12 Val(2p)	1.472343494	-0.230236443 Hartree
136	O12 Ryd(3p)	0.000729278	1.051991804 Hartree
137	O12 Ryd(3d)	0.004048279	2.250431571 Hartree
138	O12 Ryd(3d)	0.001237251	1.854077054 Hartree
139	O12 Ryd(3d)	0.003489721	1.920616397 Hartree
140	O12 Ryd(3d)	0.004225710	2.138264099 Hartree
141	O12 Ryd(3d)	0.001429035	2.021199492 Hartree
142	H13 Val(1S)	0.779287123	0.068878431 Hartree
143	H13 Ryd(2S)	0.001375681	0.597485630 Hartree
144	H14 Val(1S)	0.772636851	0.081486372 Hartree
145	H14 Ryd(2S)	0.001053145	0.562021664 Hartree
146	H15 Val(1S)	0.752823904	0.083733620 Hartree
147	H15 Ryd(2S)	0.000918649	0.550341117 Hartree

Natural Hybrid Orbitals

Display Range		- / 147
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(34.38%)p1.91(65.58%)d0.00(0.04%)	1.024819103	-0.084118811 Hartree
2	BD(1)C2(C1) 2s(38.17%)p1.62(61.78%)d0.00(0.05%)	0.988737823	-0.073207133 Hartree
3	BD(1)C1(C6) 1s(35.00%)p1.86(64.96%)d0.00(0.04%)	0.994077144	-0.066510032 Hartree
4	BD(1)C6(C1) 6s(35.34%)p1.83(64.62%)d0.00(0.04%)	1.001052739	-0.070425728 Hartree
5	BD(2)C1(C6) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.005186115	-0.122399925 Hartree
6	BD(2)C6(C1) 6s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.908833307	-0.117299786 Hartree
7	BD(1)C1(H15) 1s(30.59%)p2.27(69.37%)d0.00(0.05%)	1.242275710	-0.157709581 Hartree
8	BD(1)H15(C1) 15s(100.00%)	0.752821164	0.084758440 Hartree
9	BD(1)C2(N3) 2s(31.15%)p2.21(68.78%)d0.00(0.07%)	0.815669643	-0.019954908 Hartree
10	BD(1)N3(C2) 3s(35.40%)p1.82(64.41%)d0.01(0.19%)	1.185666576	-0.273892915 Hartree
11	BD(2)C2(N3) 2s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.917119893	-0.120548067 Hartree
12	BD(2)N3(C2) 3s(0.00%)p1.00(99.75%)d0.00(0.25%)	1.153920340	-0.177986062 Hartree
13	BD(1)C2(H14) 2s(30.64%)p2.26(69.30%)d0.00(0.06%)	1.231281745	-0.149797117 Hartree
14	BD(1)H14(C2) 14s(100.00%)	0.772627694	0.083348147 Hartree
15	BD(1)N3(C4) 3s(35.38%)p1.82(64.42%)d0.01(0.20%)	1.177507374	-0.270822087 Hartree
16	BD(1)C4(N3) 4s(31.76%)p2.15(68.18%)d0.00(0.06%)	0.822829625	-0.024456031 Hartree
17	BD(1)C4(C5) 4s(37.93%)p1.64(62.03%)d0.00(0.05%)	0.972565879	-0.066861026 Hartree
18	BD(1)C5(C4) 5s(34.71%)p1.88(65.26%)d0.00(0.04%)	1.042931200	-0.098169846 Hartree
19	BD(2)C4(C5) 4s(0.01%)p1.00(99.95%)d0.00(0.04%)	0.927982682	-0.126323844 Hartree
20	BD(2)C5(C4) 5s(0.01%)p1.00(99.97%)d0.00(0.02%)	1.039916251	-0.121656071 Hartree
21	BD(1)C4(H13) 4s(30.23%)p2.31(69.71%)d0.00(0.06%)	1.225046750	-0.154902765 Hartree
22	BD(1)H13(C4) 13s(100.00%)	0.779276522	0.070871877 Hartree
23	BD(1)C5(C6) 5s(34.11%)p1.93(65.85%)d0.00(0.03%)	1.018719258	-0.082873374 Hartree
24	BD(1)C6(C5) 6s(34.10%)p1.93(65.85%)d0.00(0.04%)	0.975563466	-0.060813715 Hartree
25	BD(1)C5(C8) 5s(31.15%)p2.21(68.81%)d0.00(0.04%)	1.073779942	-0.141965391 Hartree
26	BD(1)C8(C5) 8s(35.96%)p1.78(63.99%)d0.00(0.05%)	0.974265170	-0.102129699 Hartree
27	BD(1)C6(H7) 6s(30.53%)p2.27(69.42%)d0.00(0.05%)	1.262588388	-0.159059842 Hartree
28	BD(1)H7(C6) 7s(100.00%)	0.733993915	0.103822921 Hartree
29	BD(1)C8(N9) 8s(31.38%)p2.18(68.50%)d0.00(0.12%)	0.806327499	-0.050870567 Hartree
30	BD(1)N9(C8) 9s(37.74%)p1.65(62.22%)d0.00(0.04%)	1.256384756	-0.325508570 Hartree
31	BD(1)C8(O12) 8s(31.43%)p2.18(68.47%)d0.00(0.10%)	0.710020495	0.014836193 Hartree
32	BD(1)O12(C8) 12s(39.62%)p1.52(60.03%)d0.01(0.34%)	1.307888801	-0.467795262 Hartree
33	BD(2)C8(O12) 8s(1.09%)p90.63(98.73%)d0.17(0.18%)	0.800102826	-0.108745870 Hartree
34	BD(2)O12(C8) 12s(1.40%)p70.08(98.28%)d0.22(0.32%)	1.457191881	-0.237776530 Hartree
35	BD(1)N9(H10) 9s(28.14%)p2.55(71.81%)d0.00(0.05%)	1.420774373	-0.339823248 Hartree
36	BD(1)H10(N9) 10s(100.00%)	0.577772979	0.133020518 Hartree
37	BD(1)N9(H11) 9s(28.95%)p2.45(71.00%)d0.00(0.05%)	1.408570780	-0.345141679 Hartree
38	BD(1)H11(N9) 11s(100.00%)	0.590192780	0.118237208 Hartree
39	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999083702	-10.063341410 Hartree
40	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999210368	-10.099478220 Hartree
41	CR(1)N3 s(100.00%)	1.999480140	-14.147318868 Hartree
42	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999148525	-10.099651559 Hartree
43	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998889578	-10.066647284 Hartree
44	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999064078	-10.065892647 Hartree
45	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999326276	-10.174243486 Hartree
46	CR(1)N9 s(100.00%)p0.00(0.00%)	1.999486552	-14.214285564 Hartree
47	CR(1)O12 s(100.00%)p0.00(0.00%)	1.999801369	-18.858931290 Hartree
48	LP(1)N3 s(29.16%)p2.42(70.69%)d0.01(0.16%)	1.925013158	-0.345124040 Hartree
49	LP(1)N9 s(5.09%)p18.66(94.88%)d0.01(0.03%)	1.765735381	-0.285456568 Hartree
50	LP(1)O12 s(58.93%)p0.70(41.03%)d0.00(0.04%)	1.977278837	-0.673731098 Hartree
51	LP(2)O12 s(0.01%)p1.00(99.76%)d0.00(0.23%)	1.864045233	-0.243075173 Hartree
52	RY*(1)C1 s(0.36%)p99.99(91.70%)d22.17(7.94%)	0.004146192	1.254325867 Hartree
53	RY*(2)C1 s(0.10%)p99.99(98.79%)d10.72(1.11%)	0.002345117	0.709063670 Hartree
54	RY*(3)C1 s(0.17%)p72.77(12.24%)d99.99(87.59%)	0.000489183	1.756594666 Hartree
55	RY*(4)C1 s(98.80%)p0.01(0.60%)d0.01(0.60%)	0.000377875	0.993432932 Hartree
56	RY*(5)C1 s(0.25%)p99.99(75.90%)d94.50(23.85%)	0.000285122	0.883879163 Hartree
57	RY*(6)C1 s(0.31%)p3.65(1.15%)d99.99(98.54%)	0.000094834	2.363453986 Hartree
58	RY*(7)C1 s(0.62%)p12.48(7.73%)d99.99(91.65%)	0.000053885	2.207802249 Hartree
59	RY*(8)C1 s(65.78%)p0.00(0.08%)d0.52(34.13%)	0.000043468	3.590109069 Hartree
60	RY*(9)C1 s(0.80%)p14.65(11.67%)d99.99(87.54%)	0.000003887	1.698594741 Hartree
61	RY*(10)C1 s(32.84%)p0.01(0.28%)d2.04(66.88%)	0.000010272	2.827468130 Hartree
62	RY*(1)C2 s(2.52%)p35.05(88.16%)d3.71(9.32%)	0.007138279	0.845196027 Hartree
63	RY*(2)C2 s(1.70%)p54.52(92.94%)d3.14(5.36%)	0.005066859	1.031427144 Hartree
64	RY*(3)C2 s(0.01%)p1.00(20.09%)d3.98(79.91%)	0.001296489	1.796448965 Hartree
65	RY*(4)C2 s(33.80%)p0.29(9.80%)d1.67(56.40%)	0.000580265	1.783267657 Hartree
66	RY*(5)C2 s(0.27%)p99.99(68.46%)d99.99(31.27%)	0.000442514	0.988326678 Hartree
67	RY*(6)C2 s(51.87%)p0.03(1.50%)d0.90(46.63%)	0.000268919	1.653244464 Hartree
68	RY*(7)C2 s(48.19%)p0.06(2.86%)d1.02(48.95%)	0.000098486	3.339495497 Hartree
69	RY*(8)C2 s(57.88%)p0.07(4.17%)d0.66(37.95%)	0.000015278	2.900119465 Hartree
70	RY*(9)C2 s(0.03%)p99.99(11.24%)d99.99(88.73%)	0.000000140	1.710373578 Hartree
71	RY*(10)C2 s(3.76%)p0.27(1.01%)d25.30(95.23%)	0.000006756	2.248602262 Hartree
72	RY*(1)N3 s(2.33%)p41.46(96.51%)d0.50(1.16%)	0.004887207	0.847306787 Hartree
73	RY*(2)N3 s(0.16%)p99.99(99.69%)d0.92(0.15%)	0.002411096	1.149491268 Hartree
74	RY*(3)N3 s(0.04%)p99.99(7.94%)d99.99(92.03%)	0.000376286	1.690793272 Hartree
75	RY*(4)N3 s(0.05%)p99.99(84.89%)d99.99(15.06%)	0.000324770	0.935967093 Hartree
76	RY*(5)N3 s(2.48%)p0.19(0.48%)d39.09(97.04%)	0.000172605	2.357932589 Hartree
77	RY*(6)N3 s(82.87%)p0.02(1.77%)d0.19(15.36%)	0.000127447	1.664592119 Hartree
78	RY*(7)N3 s(14.36%)p0.13(1.90%)d5.83(83.73%)	0.000034249	2.199529905 Hartree
79	RY*(8)N3 s(20.19%)p0.01(0.11%)d3.95(79.70%)	0.000017859	2.558439183 Hartree
80	RY*(9)N3 s(75.89%)p0.00(0.11%)d0.32(24.00%)	0.000000639	3.357746572 Hartree
81	RY*(10)N3 s(1.70%)p4.32(7.34%)d53.53(90.96%)	0.000001621	1.756576679 Hartree
82	RY*(1)C4 s(2.37%)p37.08(88.04%)d4.04(9.59%)	0.006848027	0.895744766 Hartree
83	RY*(2)C4 s(1.52%)p61.78(93.66%)d3.18(4.82%)	0.005059349	1.030358634 Hartree
84	RY*(3)C4 s(0.99%)p12.60(12.47%)d87.48(86.54%)	0.001134310	1.905966251 Hartree
85	RY*(4)C4 s(34.82%)p0.38(13.09%)d1.50(52.09%)	0.000627437	1.739867248 Hartree
86	RY*(5)C4 s(1.72%)p44.24(76.27%)d12.76(22.00%)	0.000602063	0.882984422 Hartree
87	RY*(6)C4 s(51.07%)p0.04(2.22%)d0.91(46.71%)	0.000270118	1.710051367 Hartree
88	RY*(7)C4 s(33.15%)p0.11(3.52%)d1.91(63.32%)	0.000087269	3.060141306 Hartree
89	RY*(8)C4 s(57.04%)p0.05(2.83%)d0.70(40.12%)	0.000052854	3.048546095 Hartree
90	RY*(9)C4 s(0.05%)p99.99(7.76%)d99.99(92.19%)	0.000013518	1.776606596 Hartree
91	RY*(10)C4 s(17.35%)p0.01(0.26%)d4.75(82.40%)	0.000007150	2.426471817 Hartree
92	RY*(1)C5 s(2.88%)p33.37(96.14%)d0.34(0.98%)	0.005092079	1.072166028 Hartree
93	RY*(2)C5 s(2.36%)p38.96(91.76%)d2.50(5.88%)	0.004759981	1.401923333 Hartree
94	RY*(3)C5 s(84.90%)p0.06(5.28%)d0.12(9.82%)	0.000950917	1.154403220 Hartree
95	RY*(4)C5 s(1.05%)p44.44(46.60%)d49.92(52.35%)	0.000637656	1.344879130 Hartree
96	RY*(5)C5 s(0.81%)p40.30(32.80%)d81.58(66.39%)	0.000467371	1.515622528 Hartree
97	RY*(6)C5 s(0.13%)p99.99(18.13%)d99.99(81.74%)	0.000215171	1.728947004 Hartree
98	RY*(7)C5 s(2.86%)p2.29(6.54%)d31.67(90.60%)	0.000163289	2.242806162 Hartree
99	RY*(8)C5 s(5.28%)p0.53(2.78%)d17.43(91.94%)	0.000111778	2.352799361 Hartree
100	RY*(9)C5 s(70.75%)p0.00(0.03%)d0.41(29.21%)	0.000064246	3.755139035 Hartree
101	RY*(10)C5 s(29.01%)p0.00(0.04%)d2.45(70.95%)	0.000013349	2.772632320 Hartree
102	RY*(1)C6 s(0.16%)p99.99(94.46%)d33.21(5.38%)	0.005651964	1.248489537 Hartree
103	RY*(2)C6 s(0.14%)p99.99(97.90%)d13.60(1.95%)	0.003378938	0.760887591 Hartree
104	RY*(3)C6 s(0.31%)p41.53(12.80%)d99.99(86.90%)	0.000640473	1.757652765 Hartree
105	RY*(4)C6 s(71.81%)p0.30(21.69%)d0.09(6.50%)	0.000350486	0.980670450 Hartree
106	RY*(5)C6 s(26.35%)p2.17(57.23%)d0.62(16.42%)	0.000329748	0.904738573 Hartree
107	RY*(6)C6 s(1.32%)p1.52(2.00%)d73.47(96.69%)	0.000096075	2.366683613 Hartree
108	RY*(7)C6 s(67.35%)p0.00(0.05%)d0.48(32.60%)	0.000049918	3.628820973 Hartree
109	RY*(8)C6 s(0.17%)p37.16(6.43%)d99.99(93.40%)	0.000042963	2.251510272 Hartree
110	RY*(9)C6 s(0.40%)p18.96(7.50%)d99.99(92.11%)	0.000011606	1.756037371 Hartree
111	RY*(10)C6 s(32.02%)p0.00(0.11%)d2.12(67.87%)	0.000013127	2.807634694 Hartree
112	RY*(1)H7 s(100.00%)	0.001695313	0.581606291 Hartree
113	RY*(1)C8 s(10.33%)p8.61(88.89%)d0.08(0.79%)	0.017290773	0.813114457 Hartree
114	RY*(2)C8 s(1.63%)p48.16(78.41%)d12.26(19.96%)	0.008658736	1.123086705 Hartree
115	RY*(3)C8 s(1.13%)p8.08(9.10%)d79.72(89.77%)	0.003444893	2.028709884 Hartree
116	RY*(4)C8 s(1.16%)p21.27(24.76%)d63.65(74.08%)	0.002144063	2.133474848 Hartree
117	RY*(5)C8 s(53.71%)p0.30(16.27%)d0.56(30.02%)	0.001005067	1.893800876 Hartree
118	RY*(6)C8 s(2.58%)p2.76(7.12%)d35.07(90.31%)	0.000721423	1.972727654 Hartree
119	RY*(7)C8 s(85.72%)p0.04(3.29%)d0.13(10.99%)	0.000238697	2.169296317 Hartree
120	RY*(8)C8 s(29.28%)p0.23(6.70%)d2.19(64.02%)	0.000165664	2.724363831 Hartree
121	RY*(9)C8 s(10.09%)p6.46(65.14%)d2.46(24.78%)	0.000061297	1.320803896 Hartree
122	RY*(10)C8 s(4.51%)p0.15(0.66%)d21.01(94.83%)	0.000013440	2.288936846 Hartree
123	RY*(1)N9 s(12.04%)p6.76(81.35%)d0.55(6.61%)	0.001503447	1.040752555 Hartree
124	RY*(2)N9 s(3.79%)p23.27(88.18%)d2.12(8.03%)	0.001068747	1.051919118 Hartree
125	RY*(3)N9 s(52.28%)p0.45(23.29%)d0.47(24.43%)	0.000747909	1.603796681 Hartree
126	RY*(4)N9 s(12.80%)p6.39(81.78%)d0.42(5.43%)	0.000160101	0.874139460 Hartree
127	RY*(5)N9 s(12.48%)p0.14(1.72%)d6.87(85.80%)	0.000028065	2.216326817 Hartree
128	RY*(6)N9 s(8.78%)p0.04(0.37%)d10.35(90.85%)	0.000022620	2.005110628 Hartree
129	RY*(7)N9 s(9.43%)p1.24(11.67%)d8.37(78.90%)	0.000026135	2.094428795 Hartree
130	RY*(8)N9 s(1.76%)p3.98(7.02%)d51.70(91.21%)	0.000004636	1.980842483 Hartree
131	RY*(9)N9 s(80.79%)p0.04(3.14%)d0.20(16.08%)	0.000002704	3.437615416 Hartree
132	RY*(10)N9 s(5.93%)p0.27(1.58%)d15.60(92.50%)	0.000011339	2.103816327 Hartree
133	RY*(1)H10 s(100.00%)	0.002617619	0.563032460 Hartree
134	RY*(1)H11 s(100.00%)	0.001344535	0.585106817 Hartree
135	RY*(1)O12 s(0.92%)p99.99(98.54%)d0.59(0.54%)	0.001759406	1.233611822 Hartree
136	RY*(2)O12 s(0.23%)p99.99(97.85%)d8.20(1.92%)	0.000711232	1.068732485 Hartree
137	RY*(3)O12 s(28.45%)p1.86(52.93%)d0.65(18.63%)	0.000206135	1.951807944 Hartree
138	RY*(4)O12 s(62.85%)p0.28(17.46%)d0.31(19.69%)	0.000098592	2.448960917 Hartree
139	RY*(5)O12 s(52.92%)p0.27(14.46%)d0.62(32.62%)	0.000078712	1.739368482 Hartree
140	RY*(6)O12 s(18.29%)p0.27(4.93%)d4.20(76.77%)	0.000048571	2.063982459 Hartree
141	RY*(7)O12 s(5.85%)p0.30(1.74%)d15.79(92.41%)	0.000028349	1.853532272 Hartree
142	RY*(8)O12 s(2.34%)p0.49(1.14%)d41.28(96.52%)	0.000002473	2.009264362 Hartree
143	RY*(9)O12 s(22.55%)p0.51(11.46%)d2.93(65.99%)	0.000007596	2.850424318 Hartree
144	RY*(10)O12 s(5.63%)p0.07(0.38%)d16.69(93.98%)	0.000005121	2.091949231 Hartree
145	RY*(1)H13 s(100.00%)	0.001386281	0.595492184 Hartree
146	RY*(1)H14 s(100.00%)	0.001062302	0.560159889 Hartree
147	RY*(1)H15 s(100.00%)	0.000921389	0.549316296 Hartree

Natural Bond Orbitals

Display Range		- / 147
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.987061967	-0.713458710 Hartree
2	BD(1)C1-C6	3, 4	1.980528188	-0.711420198 Hartree
3	BD(2)C1-C6	5, 6	1.635356097	-0.262215132 Hartree
4	BD(1)C1-H15	7, 8	1.982006520	-0.537122144 Hartree
5	BD(1)C2-N3	9, 10	1.986461116	-0.824735882 Hartree
6	BD(2)C2-N3	11, 12	1.703361660	-0.300427108 Hartree
7	BD(1)C2-H14	13, 14	1.983206456	-0.532993189 Hartree
8	BD(1)N3-C4	15, 16	1.985804044	-0.827601386 Hartree
9	BD(1)C4-C5	17, 18	1.981968401	-0.718750417 Hartree
10	BD(2)C4-C5	19, 20	1.631481977	-0.266180547 Hartree
11	BD(1)C4-H13	21, 22	1.981934949	-0.538722212 Hartree
12	BD(1)C5-C6	23, 24	1.973805637	-0.703386904 Hartree
13	BD(1)C5-C8	25, 26	1.975957304	-0.661949018 Hartree
14	BD(1)C6-H7	27, 28	1.981340417	-0.531515007 Hartree
15	BD(1)C8-N9	29, 30	1.994822949	-0.829165819 Hartree
16	BD(1)C8-O12	31, 32	1.995100359	-1.026217312 Hartree
17	BD(2)C8-O12	33, 34	1.980629624	-0.384514841 Hartree
18	BD(1)N9-H10	35, 36	1.988839144	-0.662027545 Hartree
19	BD(1)N9-H11	37, 38	1.986992758	-0.676468215 Hartree
20	CR(1)C1	39	1.999083702	-10.063341410 Hartree
21	CR(1)C2	40	1.999210368	-10.099478220 Hartree
22	CR(1)N3	41	1.999480140	-14.147318868 Hartree
23	CR(1)C4	42	1.999148525	-10.099651559 Hartree
24	CR(1)C5	43	1.998889578	-10.066647284 Hartree
25	CR(1)C6	44	1.999064078	-10.065892647 Hartree
26	CR(1)C8	45	1.999326276	-10.174243486 Hartree
27	CR(1)N9	46	1.999486552	-14.214285564 Hartree
28	CR(1)O12	47	1.999801369	-18.858931290 Hartree
29	LP(1)N3	48	1.925013158	-0.345124040 Hartree
30	LP(1)N9	49	1.765735380	-0.285456568 Hartree
31	LP(1)O12	50	1.977278837	-0.673731098 Hartree
32	LP(2)O12	51	1.864045233	-0.243075173 Hartree
33	RY*(1)C1	52	0.004146192	1.254325867 Hartree
34	RY*(2)C1	53	0.002345117	0.709063670 Hartree
35	RY*(3)C1	54	0.000489183	1.756594666 Hartree
36	RY*(4)C1	55	0.000377875	0.993432932 Hartree
37	RY*(5)C1	56	0.000285122	0.883879163 Hartree
38	RY*(6)C1	57	0.000094834	2.363453986 Hartree
39	RY*(7)C1	58	0.000053885	2.207802249 Hartree
40	RY*(8)C1	59	0.000043468	3.590109069 Hartree
41	RY*(9)C1	60	0.000003887	1.698594741 Hartree
42	RY*(10)C1	61	0.000010272	2.827468130 Hartree
43	RY*(1)C2	62	0.007138279	0.845196027 Hartree
44	RY*(2)C2	63	0.005066859	1.031427144 Hartree
45	RY*(3)C2	64	0.001296489	1.796448965 Hartree
46	RY*(4)C2	65	0.000580265	1.783267657 Hartree
47	RY*(5)C2	66	0.000442514	0.988326678 Hartree
48	RY*(6)C2	67	0.000268919	1.653244464 Hartree
49	RY*(7)C2	68	0.000098486	3.339495497 Hartree
50	RY*(8)C2	69	0.000015278	2.900119465 Hartree
51	RY*(9)C2	70	0.000000140	1.710373578 Hartree
52	RY*(10)C2	71	0.000006756	2.248602262 Hartree
53	RY*(1)N3	72	0.004887207	0.847306787 Hartree
54	RY*(2)N3	73	0.002411096	1.149491268 Hartree
55	RY*(3)N3	74	0.000376286	1.690793272 Hartree
56	RY*(4)N3	75	0.000324770	0.935967093 Hartree
57	RY*(5)N3	76	0.000172605	2.357932589 Hartree
58	RY*(6)N3	77	0.000127447	1.664592119 Hartree
59	RY*(7)N3	78	0.000034249	2.199529905 Hartree
60	RY*(8)N3	79	0.000017859	2.558439183 Hartree
61	RY*(9)N3	80	0.000000639	3.357746572 Hartree
62	RY*(10)N3	81	0.000001621	1.756576679 Hartree
63	RY*(1)C4	82	0.006848027	0.895744766 Hartree
64	RY*(2)C4	83	0.005059349	1.030358634 Hartree
65	RY*(3)C4	84	0.001134310	1.905966251 Hartree
66	RY*(4)C4	85	0.000627437	1.739867248 Hartree
67	RY*(5)C4	86	0.000602063	0.882984422 Hartree
68	RY*(6)C4	87	0.000270118	1.710051367 Hartree
69	RY*(7)C4	88	0.000087269	3.060141306 Hartree
70	RY*(8)C4	89	0.000052854	3.048546095 Hartree
71	RY*(9)C4	90	0.000013518	1.776606596 Hartree
72	RY*(10)C4	91	0.000007150	2.426471817 Hartree
73	RY*(1)C5	92	0.005092079	1.072166028 Hartree
74	RY*(2)C5	93	0.004759981	1.401923333 Hartree
75	RY*(3)C5	94	0.000950917	1.154403220 Hartree
76	RY*(4)C5	95	0.000637656	1.344879130 Hartree
77	RY*(5)C5	96	0.000467371	1.515622528 Hartree
78	RY*(6)C5	97	0.000215171	1.728947004 Hartree
79	RY*(7)C5	98	0.000163289	2.242806162 Hartree
80	RY*(8)C5	99	0.000111778	2.352799361 Hartree
81	RY*(9)C5	100	0.000064246	3.755139035 Hartree
82	RY*(10)C5	101	0.000013349	2.772632320 Hartree
83	RY*(1)C6	102	0.005651964	1.248489537 Hartree
84	RY*(2)C6	103	0.003378938	0.760887591 Hartree
85	RY*(3)C6	104	0.000640473	1.757652765 Hartree
86	RY*(4)C6	105	0.000350486	0.980670450 Hartree
87	RY*(5)C6	106	0.000329748	0.904738573 Hartree
88	RY*(6)C6	107	0.000096075	2.366683613 Hartree
89	RY*(7)C6	108	0.000049918	3.628820973 Hartree
90	RY*(8)C6	109	0.000042963	2.251510272 Hartree
91	RY*(9)C6	110	0.000011606	1.756037371 Hartree
92	RY*(10)C6	111	0.000013127	2.807634694 Hartree
93	RY*(1)H7	112	0.001695313	0.581606291 Hartree
94	RY*(1)C8	113	0.017290773	0.813114457 Hartree
95	RY*(2)C8	114	0.008658736	1.123086705 Hartree
96	RY*(3)C8	115	0.003444893	2.028709884 Hartree
97	RY*(4)C8	116	0.002144063	2.133474848 Hartree
98	RY*(5)C8	117	0.001005067	1.893800876 Hartree
99	RY*(6)C8	118	0.000721423	1.972727654 Hartree
100	RY*(7)C8	119	0.000238697	2.169296317 Hartree
101	RY*(8)C8	120	0.000165664	2.724363831 Hartree
102	RY*(9)C8	121	0.000061297	1.320803896 Hartree
103	RY*(10)C8	122	0.000013440	2.288936846 Hartree
104	RY*(1)N9	123	0.001503447	1.040752555 Hartree
105	RY*(2)N9	124	0.001068747	1.051919118 Hartree
106	RY*(3)N9	125	0.000747909	1.603796681 Hartree
107	RY*(4)N9	126	0.000160101	0.874139460 Hartree
108	RY*(5)N9	127	0.000028065	2.216326817 Hartree
109	RY*(6)N9	128	0.000022620	2.005110628 Hartree
110	RY*(7)N9	129	0.000026135	2.094428795 Hartree
111	RY*(8)N9	130	0.000004636	1.980842483 Hartree
112	RY*(9)N9	131	0.000002704	3.437615416 Hartree
113	RY*(10)N9	132	0.000011339	2.103816327 Hartree
114	RY*(1)H10	133	0.002617619	0.563032460 Hartree
115	RY*(1)H11	134	0.001344535	0.585106817 Hartree
116	RY*(1)O12	135	0.001759406	1.233611822 Hartree
117	RY*(2)O12	136	0.000711232	1.068732485 Hartree
118	RY*(3)O12	137	0.000206135	1.951807944 Hartree
119	RY*(4)O12	138	0.000098592	2.448960917 Hartree
120	RY*(5)O12	139	0.000078712	1.739368482 Hartree
121	RY*(6)O12	140	0.000048571	2.063982459 Hartree
122	RY*(7)O12	141	0.000028349	1.853532272 Hartree
123	RY*(8)O12	142	0.000002473	2.009264362 Hartree
124	RY*(9)O12	143	0.000007596	2.850424318 Hartree
125	RY*(10)O12	144	0.000005121	2.091949231 Hartree
126	RY*(1)H13	145	0.001386281	0.595492184 Hartree
127	RY*(1)H14	146	0.001062302	0.560159889 Hartree
128	RY*(1)H15	147	0.000921389	0.549316296 Hartree
129	BD*(1)C1-C2		0.026494958	0.556132766 Hartree
130	BD*(1)C1-C6		0.014601693	0.574484438 Hartree
131	BD*(2)C1-C6		0.278663324	0.022515421 Hartree
132	BD*(1)C1-H15		0.013090354	0.464171004 Hartree
133	BD*(1)C2-N3		0.014875102	0.530888059 Hartree
134	BD*(2)C2-N3		0.367678574	0.001892979 Hartree
135	BD*(1)C2-H14		0.020702982	0.466544219 Hartree
136	BD*(1)N3-C4		0.014532954	0.532323268 Hartree
137	BD*(1)C4-C5		0.033528677	0.553719545 Hartree
138	BD*(2)C4-C5		0.336416957	0.018200632 Hartree
139	BD*(1)C4-H13		0.022388324	0.454691324 Hartree
140	BD*(1)C5-C6		0.020477086	0.559699815 Hartree
141	BD*(1)C5-C8		0.072087809	0.417853928 Hartree
142	BD*(1)C6-H7		0.015241886	0.476278086 Hartree
143	BD*(1)C8-N9		0.067889306	0.452786682 Hartree
144	BD*(1)C8-O12		0.022808936	0.573258243 Hartree
145	BD*(2)C8-O12		0.276665081	0.037992441 Hartree
146	BD*(1)N9-H10		0.009708208	0.455224816 Hartree
147	BD*(1)N9-H11		0.011770802	0.449563744 Hartree

Quote

The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft

WebMO Job Summary

138446: C6H6ON2 C1 nicotinamide, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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