WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₇H₆O₂
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-420.822119347 Hartree
Dipole Moment	1.9178 Debye
Server	batch (116099)
CPU time	23.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.8678723	0.12901833241
b	1.2220155	0.04076204946
c	0.9286255	0.03097561247

Partial Charges

Atom	Symbol	Charge
1	C	-0.137210
2	C	-0.117046
3	C	-0.135703
4	C	-0.159435
5	C	0.069328
6	C	-0.154188
7	H	0.165547
8	C	0.536207
9	O	-0.583357
10	H	0.411757
11	O	-0.474204
12	H	0.161291
13	H	0.138435
14	H	0.138848
15	H	0.139731

Molecular Orbitals

Display Range		- / 147
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.19615 Hartree
2	-	2	-19.13684 Hartree
3	-	2	-10.32119 Hartree
4	-	2	-10.20852 Hartree
5	-	2	-10.20479 Hartree
6	-	2	-10.20338 Hartree
7	-	2	-10.20104 Hartree
8	-	2	-10.20070 Hartree
9	-	2	-10.20006 Hartree
10	-	2	-1.10391 Hartree
11	-	2	-1.01181 Hartree
12	-	2	-0.86523 Hartree
13	-	2	-0.77111 Hartree
14	-	2	-0.75521 Hartree
15	-	2	-0.66199 Hartree
16	-	2	-0.61640 Hartree
17	-	2	-0.58720 Hartree
18	-	2	-0.53386 Hartree
19	-	2	-0.49300 Hartree
20	-	2	-0.47421 Hartree
21	-	2	-0.45599 Hartree
22	-	2	-0.44665 Hartree
23	-	2	-0.44272 Hartree
24	-	2	-0.43091 Hartree
25	-	2	-0.39998 Hartree
26	-	2	-0.37094 Hartree
27	-	2	-0.36426 Hartree
28	-	2	-0.35174 Hartree
29	-	2	-0.31841 Hartree
30	-	2	-0.27678 Hartree
31	-	2	-0.26248 Hartree
32	-	2	-0.26037 Hartree
33	-	0	-0.04800 Hartree
34	-	0	-0.00915 Hartree
35	-	0	0.05799 Hartree
36	-	0	0.07412 Hartree
37	-	0	0.09571 Hartree
38	-	0	0.13979 Hartree
39	-	0	0.15552 Hartree
40	-	0	0.16934 Hartree
41	-	0	0.18032 Hartree
42	-	0	0.18765 Hartree
43	-	0	0.24196 Hartree
44	-	0	0.26917 Hartree
45	-	0	0.28908 Hartree
46	-	0	0.29818 Hartree
47	-	0	0.30086 Hartree
48	-	0	0.36614 Hartree
49	-	0	0.37260 Hartree
50	-	0	0.47820 Hartree
51	-	0	0.50420 Hartree
52	-	0	0.52868 Hartree
53	-	0	0.54259 Hartree
54	-	0	0.54417 Hartree
55	-	0	0.55853 Hartree
56	-	0	0.58304 Hartree
57	-	0	0.58842 Hartree
58	-	0	0.58879 Hartree
59	-	0	0.60200 Hartree
60	-	0	0.61071 Hartree
61	-	0	0.62532 Hartree
62	-	0	0.63355 Hartree
63	-	0	0.65139 Hartree
64	-	0	0.67870 Hartree
65	-	0	0.69830 Hartree
66	-	0	0.74753 Hartree
67	-	0	0.76364 Hartree
68	-	0	0.79544 Hartree
69	-	0	0.81722 Hartree
70	-	0	0.82581 Hartree
71	-	0	0.83293 Hartree
72	-	0	0.84654 Hartree
73	-	0	0.87286 Hartree
74	-	0	0.89352 Hartree
75	-	0	0.91962 Hartree
76	-	0	0.92750 Hartree
77	-	0	0.93387 Hartree
78	-	0	0.96879 Hartree
79	-	0	0.99695 Hartree
80	-	0	1.04050 Hartree
81	-	0	1.04726 Hartree
82	-	0	1.07964 Hartree
83	-	0	1.09503 Hartree
84	-	0	1.14725 Hartree
85	-	0	1.17334 Hartree
86	-	0	1.24215 Hartree
87	-	0	1.25894 Hartree
88	-	0	1.29852 Hartree
89	-	0	1.30347 Hartree
90	-	0	1.33354 Hartree
91	-	0	1.39994 Hartree
92	-	0	1.42191 Hartree
93	-	0	1.43753 Hartree
94	-	0	1.45138 Hartree
95	-	0	1.47538 Hartree
96	-	0	1.48147 Hartree
97	-	0	1.50004 Hartree
98	-	0	1.51941 Hartree
99	-	0	1.67535 Hartree
100	-	0	1.69118 Hartree
101	-	0	1.76307 Hartree
102	-	0	1.76727 Hartree
103	-	0	1.77708 Hartree
104	-	0	1.82849 Hartree
105	-	0	1.86189 Hartree
106	-	0	1.88334 Hartree
107	-	0	1.89500 Hartree
108	-	0	1.90273 Hartree
109	-	0	1.93090 Hartree
110	-	0	1.97140 Hartree
111	-	0	2.01138 Hartree
112	-	0	2.04777 Hartree
113	-	0	2.06903 Hartree
114	-	0	2.13565 Hartree
115	-	0	2.14000 Hartree
116	-	0	2.14161 Hartree
117	-	0	2.15160 Hartree
118	-	0	2.26260 Hartree
119	-	0	2.28024 Hartree
120	-	0	2.29787 Hartree
121	-	0	2.30697 Hartree
122	-	0	2.38582 Hartree
123	-	0	2.47359 Hartree
124	-	0	2.48002 Hartree
125	-	0	2.58677 Hartree
126	-	0	2.60246 Hartree
127	-	0	2.60453 Hartree
128	-	0	2.65322 Hartree
129	-	0	2.69044 Hartree
130	-	0	2.71519 Hartree
131	-	0	2.73615 Hartree
132	-	0	2.74943 Hartree
133	-	0	2.82118 Hartree
134	-	0	2.87915 Hartree
135	-	0	2.97216 Hartree
136	-	0	3.08739 Hartree
137	-	0	3.15960 Hartree
138	-	0	3.42152 Hartree
139	-	0	3.85939 Hartree
140	-	0	4.07131 Hartree
141	-	0	4.09579 Hartree
142	-	0	4.10509 Hartree
143	-	0	4.22031 Hartree
144	-	0	4.30739 Hartree
145	-	0	4.37242 Hartree
146	-	0	4.47588 Hartree
147	-	0	4.70650 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.24022
2	C	-0.21378
3	C	-0.24025
4	C	-0.19462
5	C	-0.18379
6	C	-0.18525
7	H	0.26250
8	C	0.81740
9	O	-0.71399
10	H	0.50173
11	O	-0.60089
12	H	0.25854
13	H	0.24467
14	H	0.24284
15	H	0.24511

Natural Atomic Orbitals

Display Range		- / 147
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997883	-10.200148925 Hartree
2	C1 Val(2s)	0.966218897	-0.099789660 Hartree
3	C1 Ryd(3s)	0.000467643	1.232557508 Hartree
4	C1 Ryd(4s)	0.000066308	4.039648653 Hartree
5	C1 Val(2p)	1.177805364	-0.046425719 Hartree
6	C1 Ryd(3p)	0.004914600	1.043628337 Hartree
7	C1 Val(2p)	1.084473941	-0.011613184 Hartree
8	C1 Ryd(3p)	0.004013521	0.758696364 Hartree
9	C1 Val(2p)	0.998176108	-0.109795192 Hartree
10	C1 Ryd(3p)	0.000640504	0.615186284 Hartree
11	C1 Ryd(3d)	0.000939372	2.358875433 Hartree
12	C1 Ryd(3d)	0.000380660	1.814158887 Hartree
13	C1 Ryd(3d)	0.000479742	1.915210418 Hartree
14	C1 Ryd(3d)	0.000908031	2.367371708 Hartree
15	C1 Ryd(3d)	0.000737188	2.242985887 Hartree
16	C2 Cor(1s)	1.999997908	-10.204740347 Hartree
17	C2 Val(2s)	0.970684512	-0.105288497 Hartree
18	C2 Ryd(3s)	0.000418750	1.220261736 Hartree
19	C2 Ryd(4s)	0.000058920	4.043919975 Hartree
20	C2 Val(2p)	1.063172405	-0.006322413 Hartree
21	C2 Ryd(3p)	0.003501201	0.691382754 Hartree
22	C2 Val(2p)	1.198714279	-0.055531022 Hartree
23	C2 Ryd(3p)	0.005194940	1.098511457 Hartree
24	C2 Val(2p)	0.967907144	-0.110979305 Hartree
25	C2 Ryd(3p)	0.000622593	0.614005443 Hartree
26	C2 Ryd(3d)	0.000797044	2.368802220 Hartree
27	C2 Ryd(3d)	0.000543052	1.931066934 Hartree
28	C2 Ryd(3d)	0.000347366	1.786141712 Hartree
29	C2 Ryd(3d)	0.001074478	2.342675349 Hartree
30	C2 Ryd(3d)	0.000744942	2.229191327 Hartree
31	C3 Cor(1s)	1.999997888	-10.200728363 Hartree
32	C3 Val(2s)	0.965758480	-0.100485533 Hartree
33	C3 Ryd(3s)	0.000497551	1.226142091 Hartree
34	C3 Ryd(4s)	0.000063646	4.045739665 Hartree
35	C3 Val(2p)	1.153946132	-0.038891093 Hartree
36	C3 Ryd(3p)	0.004694050	0.973674999 Hartree
37	C3 Val(2p)	1.107305773	-0.020796786 Hartree
38	C3 Ryd(3p)	0.004305362	0.831564069 Hartree
39	C3 Val(2p)	0.999573327	-0.110473499 Hartree
40	C3 Ryd(3p)	0.000671378	0.614321004 Hartree
41	C3 Ryd(3d)	0.001026914	2.348205562 Hartree
42	C3 Ryd(3d)	0.000400405	1.839158304 Hartree
43	C3 Ryd(3d)	0.000453066	1.888224305 Hartree
44	C3 Ryd(3d)	0.000815715	2.374976164 Hartree
45	C3 Ryd(3d)	0.000739822	2.240631419 Hartree
46	C4 Cor(1s)	1.999997830	-10.203344511 Hartree
47	C4 Val(2s)	0.959668947	-0.092202591 Hartree
48	C4 Ryd(3s)	0.000455529	1.319427066 Hartree
49	C4 Ryd(4s)	0.000060769	3.987574087 Hartree
50	C4 Val(2p)	1.178602008	-0.044819291 Hartree
51	C4 Ryd(3p)	0.004833630	1.048443055 Hartree
52	C4 Val(2p)	1.086775052	-0.014254679 Hartree
53	C4 Ryd(3p)	0.003511007	0.837136261 Hartree
54	C4 Val(2p)	0.956679331	-0.109476944 Hartree
55	C4 Ryd(3p)	0.000616476	0.619158499 Hartree
56	C4 Ryd(3d)	0.000984628	2.362677526 Hartree
57	C4 Ryd(3d)	0.000355784	1.823601292 Hartree
58	C4 Ryd(3d)	0.000517798	1.907051637 Hartree
59	C4 Ryd(3d)	0.000826819	2.403081380 Hartree
60	C4 Ryd(3d)	0.000734514	2.255718768 Hartree
61	C5 Cor(1s)	1.999997977	-10.208480294 Hartree
62	C5 Val(2s)	0.914296565	-0.082322704 Hartree
63	C5 Ryd(3s)	0.000776192	1.083307749 Hartree
64	C5 Ryd(4s)	0.000071609	4.234229494 Hartree
65	C5 Val(2p)	1.110773816	-0.024684391 Hartree
66	C5 Ryd(3p)	0.005455862	1.066447998 Hartree
67	C5 Val(2p)	1.089880634	-0.048173982 Hartree
68	C5 Ryd(3p)	0.004970889	1.267263658 Hartree
69	C5 Val(2p)	1.053936272	-0.113402295 Hartree
70	C5 Ryd(3p)	0.000535679	0.694199901 Hartree
71	C5 Ryd(3d)	0.000668440	2.492413093 Hartree
72	C5 Ryd(3d)	0.000605593	1.930675256 Hartree
73	C5 Ryd(3d)	0.000265434	1.886519143 Hartree
74	C5 Ryd(3d)	0.001031252	2.456472621 Hartree
75	C5 Ryd(3d)	0.000522568	2.307444231 Hartree
76	C6 Cor(1s)	1.999997815	-10.200945129 Hartree
77	C6 Val(2s)	0.960846751	-0.090040107 Hartree
78	C6 Ryd(3s)	0.000533072	1.247961206 Hartree
79	C6 Ryd(4s)	0.000065369	4.057395342 Hartree
80	C6 Val(2p)	1.150027642	-0.033768118 Hartree
81	C6 Ryd(3p)	0.004640401	0.960440893 Hartree
82	C6 Val(2p)	1.114818323	-0.020239981 Hartree
83	C6 Ryd(3p)	0.004497717	0.930339830 Hartree
84	C6 Val(2p)	0.945880434	-0.106791965 Hartree
85	C6 Ryd(3p)	0.000528358	0.620090859 Hartree
86	C6 Ryd(3d)	0.001038508	2.363206746 Hartree
87	C6 Ryd(3d)	0.000381434	1.849101630 Hartree
88	C6 Ryd(3d)	0.000497701	1.884489860 Hartree
89	C6 Ryd(3d)	0.000766733	2.400827170 Hartree
90	C6 Ryd(3d)	0.000729223	2.255446332 Hartree
91	H7 Val(1s)	0.736101939	0.117542891 Hartree
92	H7 Ryd(2s)	0.001397648	0.610239564 Hartree
93	C8 Cor(1s)	1.999996569	-10.321157573 Hartree
94	C8 Val(2s)	0.774737445	-0.096838012 Hartree
95	C8 Ryd(3s)	0.003660548	1.542232478 Hartree
96	C8 Ryd(4s)	0.000445899	3.092264732 Hartree
97	C8 Val(2p)	0.686930923	0.038916520 Hartree
98	C8 Ryd(3p)	0.017366648	0.829235014 Hartree
99	C8 Val(2p)	0.899354908	-0.000168544 Hartree
100	C8 Ryd(3p)	0.009780431	0.713392607 Hartree
101	C8 Val(2p)	0.778428154	-0.126235766 Hartree
102	C8 Ryd(3p)	0.000862885	0.580009742 Hartree
103	C8 Ryd(3d)	0.002402452	2.500003214 Hartree
104	C8 Ryd(3d)	0.002703906	2.088179111 Hartree
105	C8 Ryd(3d)	0.001269106	1.970344457 Hartree
106	C8 Ryd(3d)	0.004217383	2.582465599 Hartree
107	C8 Ryd(3d)	0.000441964	2.341734344 Hartree
108	O9 Cor(1s)	1.999998582	-19.196124921 Hartree
109	O9 Val(2s)	1.691268042	-0.764558028 Hartree
110	O9 Ryd(3s)	0.000847944	1.947918662 Hartree
111	O9 Ryd(4s)	0.000103684	3.742710871 Hartree
112	O9 Val(2p)	1.640435110	-0.332833526 Hartree
113	O9 Ryd(3p)	0.001478326	1.091381649 Hartree
114	O9 Val(2p)	1.546301847	-0.322433504 Hartree
115	O9 Ryd(3p)	0.000840984	1.308568448 Hartree
116	O9 Val(2p)	1.822473267	-0.329631296 Hartree
117	O9 Ryd(3p)	0.000694208	0.949869502 Hartree
118	O9 Ryd(3d)	0.002073786	2.143826521 Hartree
119	O9 Ryd(3d)	0.002279596	1.898290053 Hartree
120	O9 Ryd(3d)	0.000329089	1.722020315 Hartree
121	O9 Ryd(3d)	0.003047744	2.396027335 Hartree
122	O9 Ryd(3d)	0.001813670	2.135910579 Hartree
123	H10 Val(1s)	0.494946279	0.117838299 Hartree
124	H10 Ryd(2s)	0.003323295	0.647343319 Hartree
125	O11 Cor(1s)	1.999998994	-19.136680162 Hartree
126	O11 Val(2s)	1.705466457	-0.666435088 Hartree
127	O11 Ryd(3s)	0.000304190	2.011442037 Hartree
128	O11 Ryd(4s)	0.000057232	3.656984557 Hartree
129	O11 Val(2p)	1.684288998	-0.269282566 Hartree
130	O11 Ryd(3p)	0.001006580	1.267736483 Hartree
131	O11 Val(2p)	1.739490433	-0.263726575 Hartree
132	O11 Ryd(3p)	0.000905551	1.270425480 Hartree
133	O11 Val(2p)	1.455160244	-0.243297303 Hartree
134	O11 Ryd(3p)	0.000553360	1.030169913 Hartree
135	O11 Ryd(3d)	0.004131685	2.424639312 Hartree
136	O11 Ryd(3d)	0.002617199	1.930836412 Hartree
137	O11 Ryd(3d)	0.001633347	1.887006572 Hartree
138	O11 Ryd(3d)	0.004041307	2.145776430 Hartree
139	O11 Ryd(3d)	0.001235080	2.061101789 Hartree
140	H12 Val(1s)	0.740563419	0.111026315 Hartree
141	H12 Ryd(2s)	0.000897709	0.609237518 Hartree
142	H13 Val(1s)	0.754555778	0.099810162 Hartree
143	H13 Ryd(2s)	0.000772378	0.575471168 Hartree
144	H14 Val(1s)	0.756400066	0.096674248 Hartree
145	H14 Ryd(2s)	0.000763913	0.575352582 Hartree
146	H15 Val(1s)	0.754134761	0.100864485 Hartree
147	H15 Ryd(2s)	0.000759864	0.576577518 Hartree

Natural Hybrid Orbitals

Display Range		- / 147
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997883	-10.200148925 Hartree
2	CR(1)C2 s(100.00%)	1.999997908	-10.204740347 Hartree
3	CR(1)C3 s(100.00%)	1.999997888	-10.200728363 Hartree
4	CR(1)C4 s(100.00%)	1.999997830	-10.203344511 Hartree
5	CR(1)C5 s(100.00%)	1.999997977	-10.208480294 Hartree
6	CR(1)C6 s(100.00%)	1.999997815	-10.200945129 Hartree
7	CR(1)C8 s(100.00%)	1.999996569	-10.321157573 Hartree
8	CR(1)O9 s(100.00%)	1.999998582	-19.196124921 Hartree
9	CR(1)O11 s(100.00%)	1.999998994	-19.136680162 Hartree
10	LP(1)O9 s(45.32%)p1.20(54.60%)d0.00(0.08%)	1.976857495	-0.538842579 Hartree
11	LP(2)O9 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.825106422	-0.331449146 Hartree
12	LP(1)O11 s(58.90%)p0.70(41.05%)d0.00(0.05%)	1.976810420	-0.550099562 Hartree
13	LP(2)O11 s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.844311007	-0.257379653 Hartree
14	BD(1)C1(C2) 1s(35.26%)p1.83(64.68%)d0.00(0.06%)	0.997695376	-0.010246354 Hartree
15	BD(1)C2(C1) 2s(35.44%)p1.82(64.49%)d0.00(0.06%)	0.999164437	-0.011204748 Hartree
16	BD(1)C1(C6) 1s(35.47%)p1.82(64.47%)d0.00(0.06%)	0.994050187	-0.004339515 Hartree
17	BD(1)C6(C1) 6s(35.80%)p1.79(64.14%)d0.00(0.06%)	1.000277068	-0.005362163 Hartree
18	BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998727719	-0.110749406 Hartree
19	BD(2)C6(C1) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.946188486	-0.106796643 Hartree
20	BD(1)C1(H15) 1s(29.19%)p2.42(70.73%)d0.00(0.07%)	1.241743452	-0.125511515 Hartree
21	BD(1)H15(C1) 15s(100.00%)	0.754133702	0.101499744 Hartree
22	BD(1)C2(C3) 2s(35.45%)p1.82(64.49%)d0.00(0.06%)	0.998560666	-0.010991408 Hartree
23	BD(1)C3(C2) 3s(35.33%)p1.83(64.61%)d0.00(0.06%)	0.998139247	-0.010630876 Hartree
24	BD(2)C2(C3) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.968393105	-0.111743017 Hartree
25	BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.000113717	-0.111397484 Hartree
26	BD(1)C2(H14) 2s(29.03%)p2.44(70.90%)d0.00(0.08%)	1.239679827	-0.127551528 Hartree
27	BD(1)H14(C2) 14s(100.00%)	0.756399104	0.097278583 Hartree
28	BD(1)C3(C4) 3s(35.44%)p1.82(64.50%)d0.00(0.07%)	0.992820860	-0.005595795 Hartree
29	BD(1)C4(C3) 4s(35.76%)p1.79(64.18%)d0.00(0.06%)	1.001863641	-0.007808547 Hartree
30	BD(1)C3(H13) 3s(29.15%)p2.43(70.77%)d0.00(0.07%)	1.241162084	-0.126004608 Hartree
31	BD(1)H13(C3) 13s(100.00%)	0.754554738	0.100440183 Hartree
32	BD(1)C4(C5) 4s(34.80%)p1.87(65.14%)d0.00(0.07%)	0.972899384	-0.000082150 Hartree
33	BD(1)C5(C4) 5s(35.43%)p1.82(64.53%)d0.00(0.05%)	1.025665628	-0.027259388 Hartree
34	BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.956934021	-0.109023556 Hartree
35	BD(2)C5(C4) 5s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.053881584	-0.113388953 Hartree
36	BD(1)C4(H12) 4s(29.36%)p2.40(70.57%)d0.00(0.07%)	1.254487317	-0.127388356 Hartree
37	BD(1)H12(C4) 12s(100.00%)	0.740561191	0.111964893 Hartree
38	BD(1)C5(C6) 5s(34.70%)p1.88(65.26%)d0.00(0.05%)	1.024806328	-0.025326128 Hartree
39	BD(1)C6(C5) 6s(34.66%)p1.88(65.28%)d0.00(0.07%)	0.969902688	0.002399657 Hartree
40	BD(1)C5(C8) 5s(29.83%)p2.35(70.11%)d0.00(0.06%)	1.066615155	-0.094285547 Hartree
41	BD(1)C8(C5) 8s(39.41%)p1.54(60.53%)d0.00(0.06%)	0.977237995	-0.070437889 Hartree
42	BD(1)C6(H7) 6s(29.47%)p2.39(70.46%)d0.00(0.07%)	1.259849337	-0.124806567 Hartree
43	BD(1)H7(C6) 7s(100.00%)	0.736096261	0.119045031 Hartree
44	BD(1)C8(O9) 8s(26.61%)p2.75(73.16%)d0.01(0.23%)	0.692219698	-0.028502030 Hartree
45	BD(1)O9(C8) 9s(33.88%)p1.95(65.96%)d0.00(0.16%)	1.403352236	-0.446969259 Hartree
46	BD(1)C8(O11) 8s(33.88%)p1.95(65.96%)d0.00(0.16%)	0.697167305	0.079018326 Hartree
47	BD(1)O11(C8) 11s(41.06%)p1.43(58.61%)d0.01(0.33%)	1.317996200	-0.389438524 Hartree
48	BD(2)C8(O11) 8s(0.00%)p1.00(99.73%)d0.00(0.27%)	0.778795149	-0.122447469 Hartree
49	BD(2)O11(C8) 11s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.459386434	-0.243770442 Hartree
50	BD(1)O9(H10) 9s(20.76%)p3.81(79.04%)d0.01(0.20%)	1.506449969	-0.432787224 Hartree
51	BD(1)H10(O9) 10s(100.00%)	0.494879226	0.125604700 Hartree
52	RY(1)C1 s(0.04%)p99.99(92.47%)d99.99(7.49%)	0.004640112	1.254121839 Hartree
53	RY(2)C1 s(0.03%)p99.99(98.47%)d53.41(1.50%)	0.002105710	0.718668994 Hartree
54	RY(3)C1 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000570234	1.936353872 Hartree
55	RY(4)C1 s(0.00%)p1.00(89.04%)d0.12(10.96%)	0.000377330	0.712008687 Hartree
56	RY(5)C1 s(95.80%)p0.00(0.15%)d0.04(4.06%)	0.000147095	1.244430496 Hartree
57	RY(6)C1 s(3.04%)p0.48(1.46%)d31.46(95.50%)	0.000117287	2.299046015 Hartree
58	RY(7)C1 s(95.52%)p0.00(0.28%)d0.04(4.20%)	0.000040844	3.975037986 Hartree
59	RY(8)C1 s(2.26%)p1.98(4.47%)d41.34(93.27%)	0.000002777	2.168733922 Hartree
60	RY(9)C1 s(0.00%)p1.00(10.73%)d8.32(89.27%)	0.000001729	1.697147243 Hartree
61	RY(10)C1 s(3.41%)p0.83(2.82%)d27.53(93.77%)	0.000002024	2.365993458 Hartree
62	RY(1)C2 s(0.10%)p99.99(92.47%)d70.92(7.42%)	0.004756581	1.248047305 Hartree
63	RY(2)C2 s(0.01%)p1.00(98.41%)d0.02(1.59%)	0.001932488	0.716510368 Hartree
64	RY(3)C2 s(0.00%)p1.00(0.87%)d99.99(99.13%)	0.000649444	1.920333502 Hartree
65	RY(4)C2 s(0.00%)p1.00(88.79%)d0.13(11.21%)	0.000377568	0.714966519 Hartree
66	RY(5)C2 s(74.37%)p0.01(0.48%)d0.34(25.15%)	0.000120765	1.569763153 Hartree
67	RY(6)C2 s(23.34%)p0.05(1.19%)d3.23(75.47%)	0.000114337	2.101567860 Hartree
68	RY(7)C2 s(94.94%)p0.00(0.37%)d0.05(4.69%)	0.000028637	3.789429555 Hartree
69	RY(8)C2 s(3.30%)p1.77(5.84%)d27.52(90.86%)	0.000003225	2.184316846 Hartree
70	RY(9)C2 s(0.00%)p1.00(10.38%)d8.63(89.62%)	0.000000039	1.696677779 Hartree
71	RY(10)C2 s(4.03%)p0.33(1.35%)d23.46(94.62%)	0.000000508	2.367715484 Hartree
72	RY(1)C3 s(0.05%)p99.99(92.38%)d99.99(7.56%)	0.004565743	1.258590942 Hartree
73	RY(2)C3 s(0.08%)p99.99(98.51%)d16.55(1.41%)	0.002139888	0.717762599 Hartree
74	RY(3)C3 s(0.00%)p1.00(2.05%)d47.75(97.95%)	0.000584440	1.910891238 Hartree
75	RY(4)C3 s(0.00%)p1.00(87.66%)d0.14(12.34%)	0.000398578	0.732001569 Hartree
76	RY(5)C3 s(98.56%)p0.00(0.06%)d0.01(1.38%)	0.000162243	1.112890227 Hartree
77	RY(6)C3 s(0.87%)p1.70(1.47%)d99.99(97.66%)	0.000116767	2.342391450 Hartree
78	RY(7)C3 s(94.92%)p0.00(0.32%)d0.05(4.76%)	0.000041981	4.063653375 Hartree
79	RY(8)C3 s(4.77%)p1.55(7.38%)d18.43(87.85%)	0.000002546	2.249263821 Hartree
80	RY(9)C3 s(0.00%)p1.00(10.33%)d8.68(89.67%)	0.000001442	1.699734791 Hartree
81	RY(10)C3 s(0.82%)p0.00(0.00%)d99.99(99.18%)	0.000002086	2.278439421 Hartree
82	RY(1)C4 s(0.03%)p99.99(94.23%)d99.99(5.73%)	0.004681378	1.263416160 Hartree
83	RY(2)C4 s(0.06%)p99.99(97.29%)d46.73(2.66%)	0.002219381	0.783647335 Hartree
84	RY(3)C4 s(0.00%)p1.00(37.76%)d1.65(62.24%)	0.000765622	1.425385268 Hartree
85	RY(4)C4 s(0.00%)p1.00(55.92%)d0.79(44.08%)	0.000459967	1.171805873 Hartree
86	RY(5)C4 s(67.62%)p0.01(1.01%)d0.46(31.37%)	0.000130035	1.478448688 Hartree
87	RY(6)C4 s(33.79%)p0.03(1.10%)d1.93(65.12%)	0.000103234	2.118776747 Hartree
88	RY(7)C4 s(26.33%)p0.19(4.98%)d2.61(68.69%)	0.000037134	2.664878658 Hartree
89	RY(8)C4 s(69.77%)p0.02(1.42%)d0.41(28.81%)	0.000027996	3.551107860 Hartree
90	RY(9)C4 s(0.00%)p1.00(6.37%)d14.70(93.63%)	0.000009779	1.752166898 Hartree
91	RY(10)C4 s(2.49%)p0.04(0.10%)d39.14(97.42%)	0.000003404	2.337785186 Hartree
92	RY(1)C5 s(0.03%)p99.99(95.24%)d99.99(4.73%)	0.005622629	1.261082993 Hartree
93	RY(2)C5 s(1.50%)p63.36(94.97%)d2.35(3.53%)	0.004816461	1.256124614 Hartree
94	RY(3)C5 s(0.00%)p1.00(0.88%)d99.99(99.12%)	0.000718919	1.920857132 Hartree
95	RY(4)C5 s(80.17%)p0.00(0.25%)d0.24(19.58%)	0.000653044	1.404740658 Hartree
96	RY(5)C5 s(0.00%)p1.00(93.02%)d0.08(6.98%)	0.000532038	0.776818408 Hartree
97	RY(6)C5 s(0.00%)p1.00(6.12%)d15.33(93.88%)	0.000210438	1.813705419 Hartree
98	RY(7)C5 s(16.47%)p0.09(1.50%)d4.98(82.04%)	0.000171487	2.459563706 Hartree
99	RY(8)C5 s(86.28%)p0.00(0.29%)d0.16(13.44%)	0.000053430	3.970228928 Hartree
100	RY(9)C5 s(10.08%)p0.76(7.70%)d8.16(82.22%)	0.000042071	2.168329101 Hartree
101	RY(10)C5 s(5.52%)p0.03(0.16%)d17.08(94.32%)	0.000001592	2.379198829 Hartree
102	RY(1)C6 s(0.07%)p99.99(94.95%)d69.80(4.97%)	0.005037772	1.252265685 Hartree
103	RY(2)C6 s(0.04%)p99.99(97.24%)d61.30(2.71%)	0.002552679	0.787002931 Hartree
104	RY(3)C6 s(0.00%)p1.00(25.12%)d2.98(74.88%)	0.000677634	1.600441971 Hartree
105	RY(4)C6 s(0.00%)p1.00(67.05%)d0.49(32.95%)	0.000415411	1.014249931 Hartree
106	RY(5)C6 s(85.70%)p0.00(0.36%)d0.16(13.94%)	0.000177663	1.218054707 Hartree
107	RY(6)C6 s(14.49%)p0.08(1.16%)d5.82(84.36%)	0.000103114	2.344156338 Hartree
108	RY(7)C6 s(30.83%)p0.16(4.80%)d2.09(64.37%)	0.000032987	2.753968466 Hartree
109	RY(8)C6 s(63.33%)p0.03(1.60%)d0.55(35.07%)	0.000029150	3.484888524 Hartree
110	RY(9)C6 s(0.00%)p1.00(7.87%)d11.70(92.13%)	0.000006395	1.738995125 Hartree
111	RY(10)C6 s(5.62%)p0.00(0.01%)d16.81(94.38%)	0.000001279	2.359001734 Hartree
112	RY(1)H7 s(100.00%)	0.001403326	0.608737424 Hartree
113	RY(1)C8 s(4.61%)p20.65(95.18%)d0.05(0.21%)	0.020099434	0.807909618 Hartree
114	RY(2)C8 s(6.03%)p8.38(50.57%)d7.19(43.40%)	0.008484224	1.496759129 Hartree
115	RY(3)C8 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.003316888	2.117311217 Hartree
116	RY(4)C8 s(25.28%)p0.80(20.11%)d2.16(54.61%)	0.002470802	2.025864588 Hartree
117	RY(5)C8 s(0.00%)p1.00(16.86%)d4.93(83.14%)	0.001111867	1.701425498 Hartree
118	RY(6)C8 s(0.54%)p13.78(7.49%)d99.99(91.97%)	0.001058570	2.345287484 Hartree
119	RY(7)C8 s(64.26%)p0.42(26.89%)d0.14(8.85%)	0.000335734	1.937060048 Hartree
120	RY(8)C8 s(93.13%)p0.00(0.05%)d0.07(6.82%)	0.000257924	2.663655821 Hartree
121	RY(9)C8 s(0.00%)p1.00(83.17%)d0.20(16.83%)	0.000040147	0.816008298 Hartree
122	RY(10)C8 s(6.25%)p0.01(0.06%)d14.99(93.70%)	0.000006915	2.286622855 Hartree
123	RY(1)O9 s(50.10%)p0.92(45.95%)d0.08(3.96%)	0.000974515	1.579955044 Hartree
124	RY(2)O9 s(0.00%)p1.00(90.64%)d0.10(9.36%)	0.000635610	0.990572659 Hartree
125	RY(3)O9 s(34.04%)p1.30(44.18%)d0.64(21.78%)	0.000474032	1.732479223 Hartree
126	RY(4)O9 s(23.89%)p2.91(69.42%)d0.28(6.69%)	0.000045622	1.345339872 Hartree
127	RY(5)O9 s(10.45%)p1.66(17.30%)d6.92(72.25%)	0.000042094	1.962761343 Hartree
128	RY(6)O9 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000033406	1.718428807 Hartree
129	RY(7)O9 s(3.34%)p2.23(7.44%)d26.71(89.22%)	0.000010892	2.390118581 Hartree
130	RY(8)O9 s(19.60%)p0.57(11.23%)d3.53(69.17%)	0.000003591	2.348479922 Hartree
131	RY(9)O9 s(58.62%)p0.08(4.89%)d0.62(36.49%)	0.000000693	3.405984085 Hartree
132	RY(10)O9 s(0.00%)p1.00(9.37%)d9.67(90.63%)	0.000000722	1.862996255 Hartree
133	RY(1)H10 s(100.00%)	0.003390348	0.639576918 Hartree
134	RY(1)O11 s(2.80%)p34.63(96.83%)d0.13(0.37%)	0.001503423	1.240467262 Hartree
135	RY(2)O11 s(0.00%)p1.00(98.03%)d0.02(1.97%)	0.000543600	1.022312312 Hartree
136	RY(3)O11 s(88.67%)p0.02(2.10%)d0.10(9.23%)	0.000143968	2.281307624 Hartree
137	RY(4)O11 s(3.66%)p23.42(85.62%)d2.93(10.72%)	0.000080160	1.625021432 Hartree
138	RY(5)O11 s(13.43%)p0.23(3.04%)d6.22(83.54%)	0.000052053	2.154898481 Hartree
139	RY(6)O11 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.000033833	1.818075459 Hartree
140	RY(7)O11 s(76.86%)p0.08(5.98%)d0.22(17.16%)	0.000027993	2.542159003 Hartree
141	RY(8)O11 s(4.05%)p1.16(4.70%)d22.56(91.26%)	0.000000769	2.630111732 Hartree
142	RY(9)O11 s(10.58%)p0.22(2.30%)d8.24(87.12%)	0.000001521	2.361614066 Hartree
143	RY(10)O11 s(0.00%)p1.00(1.97%)d49.83(98.03%)	0.000000282	2.008098265 Hartree
144	RY(1)H12 s(100.00%)	0.000899938	0.608298941 Hartree
145	RY(1)H13 s(100.00%)	0.000773419	0.574841147 Hartree
146	RY(1)H14 s(100.00%)	0.000764876	0.574748247 Hartree
147	RY(1)H15 s(100.00%)	0.000760923	0.575942260 Hartree

Natural Bond Orbitals

Display Range		- / 147
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	591	1.999997883	-10.200148925 Hartree
2	CR(1)C2	592	1.999997908	-10.204740347 Hartree
3	CR(1)C3	593	1.999997888	-10.200728363 Hartree
4	CR(1)C4	594	1.999997830	-10.203344511 Hartree
5	CR(1)C5	595	1.999997977	-10.208480294 Hartree
6	CR(1)C6	596	1.999997815	-10.200945129 Hartree
7	CR(1)C8	597	1.999996569	-10.321157573 Hartree
8	CR(1)O9	598	1.999998582	-19.196124921 Hartree
9	CR(1)O11	599	1.999998994	-19.136680162 Hartree
10	LP(1)O9	600	1.976857495	-0.538842579 Hartree
11	LP(2)O9	601	1.825106422	-0.331449146 Hartree
12	LP(1)O11	602	1.976810420	-0.550099562 Hartree
13	LP(2)O11	603	1.844311007	-0.257379653 Hartree
14	BD(1)C1-C2	604, 605	1.981672988	-0.591457098 Hartree
15	BD(1)C1-C6	606, 607	1.980403715	-0.591762638 Hartree
16	BD(2)C1-C6	608, 609	1.649902263	-0.250553949 Hartree
17	BD(1)C1-H15	610, 611	1.983519924	-0.490872544 Hartree
18	BD(1)C2-C3	612, 613	1.981638358	-0.592013009 Hartree
19	BD(2)C2-C3	614, 615	1.645643926	-0.251619623 Hartree
20	BD(1)C2-H14	616, 617	1.984000624	-0.493948974 Hartree
21	BD(1)C3-C4	618, 619	1.980189708	-0.592040762 Hartree
22	BD(1)C3-H13	620, 621	1.983447327	-0.491577794 Hartree
23	BD(1)C4-C5	622, 623	1.976704134	-0.593255007 Hartree
24	BD(2)C4-C5	624, 625	1.639318757	-0.251471611 Hartree
25	BD(1)C4-H12	626, 627	1.982231762	-0.489903707 Hartree
26	BD(1)C5-C6	628, 629	1.974354573	-0.589410342 Hartree
27	BD(1)C5-C8	630, 631	1.976713490	-0.594270574 Hartree
28	BD(1)C6-H7	632, 633	1.981749987	-0.485078943 Hartree
29	BD(1)C8-O9	634, 635	1.995593416	-0.823669025 Hartree
30	BD(1)C8-O11	636, 637	1.996720994	-0.913130905 Hartree
31	BD(2)C8-O11	638, 639	1.984147379	-0.377157995 Hartree
32	BD(1)O9-H10	640, 641	1.987115834	-0.699115603 Hartree
33	BD*(1)C1-C2		0.015186825	0.570005996 Hartree
34	BD*(1)C1-C6		0.013923541	0.582060960 Hartree
35	BD*(2)C1-C6		0.295013942	0.033007900 Hartree
36	BD*(1)C1-H15		0.012357230	0.466860772 Hartree
37	BD*(1)C2-C3		0.015061554	0.570390724 Hartree
38	BD*(2)C2-C3		0.322862895	0.028479123 Hartree
39	BD*(1)C2-H14		0.012078306	0.463676028 Hartree
40	BD*(1)C3-C4		0.014494793	0.578636420 Hartree
41	BD*(1)C3-H13		0.012269495	0.466013369 Hartree
42	BD*(1)C4-C5		0.021860879	0.565913469 Hartree
43	BD*(2)C4-C5		0.371496848	0.029059102 Hartree
44	BD*(1)C4-H12		0.012816745	0.474480245 Hartree
45	BD*(1)C5-C6		0.020354444	0.566483871 Hartree
46	BD*(1)C5-C8		0.067139660	0.429547138 Hartree
47	BD*(1)C6-H7		0.014195610	0.479317407 Hartree
48	BD*(1)C8-O9		0.099978518	0.348197737 Hartree
49	BD*(1)C8-O11		0.018442511	0.602710707 Hartree
50	BD*(2)C8-O11		0.254034205	0.010940084 Hartree
51	BD*(1)O9-H10		0.014213361	0.391933079 Hartree
52	RY(1)C1	642	0.004640112	1.254121839 Hartree
53	RY(2)C1	643	0.002105710	0.718668994 Hartree
54	RY(3)C1	644	0.000570234	1.936353872 Hartree
55	RY(4)C1	645	0.000377330	0.712008687 Hartree
56	RY(5)C1	646	0.000147095	1.244430496 Hartree
57	RY(6)C1	647	0.000117287	2.299046015 Hartree
58	RY(7)C1	648	0.000040844	3.975037986 Hartree
59	RY(8)C1	649	0.000002777	2.168733922 Hartree
60	RY(9)C1	650	0.000001729	1.697147243 Hartree
61	RY(10)C1	651	0.000002024	2.365993458 Hartree
62	RY(1)C2	652	0.004756581	1.248047305 Hartree
63	RY(2)C2	653	0.001932488	0.716510368 Hartree
64	RY(3)C2	654	0.000649444	1.920333502 Hartree
65	RY(4)C2	655	0.000377568	0.714966519 Hartree
66	RY(5)C2	656	0.000120765	1.569763153 Hartree
67	RY(6)C2	657	0.000114337	2.101567860 Hartree
68	RY(7)C2	658	0.000028637	3.789429555 Hartree
69	RY(8)C2	659	0.000003225	2.184316846 Hartree
70	RY(9)C2	660	0.000000039	1.696677779 Hartree
71	RY(10)C2	661	0.000000508	2.367715484 Hartree
72	RY(1)C3	662	0.004565743	1.258590942 Hartree
73	RY(2)C3	663	0.002139888	0.717762599 Hartree
74	RY(3)C3	664	0.000584440	1.910891238 Hartree
75	RY(4)C3	665	0.000398578	0.732001569 Hartree
76	RY(5)C3	666	0.000162243	1.112890227 Hartree
77	RY(6)C3	667	0.000116767	2.342391450 Hartree
78	RY(7)C3	668	0.000041981	4.063653375 Hartree
79	RY(8)C3	669	0.000002546	2.249263821 Hartree
80	RY(9)C3	670	0.000001442	1.699734791 Hartree
81	RY(10)C3	671	0.000002086	2.278439421 Hartree
82	RY(1)C4	672	0.004681378	1.263416160 Hartree
83	RY(2)C4	673	0.002219381	0.783647335 Hartree
84	RY(3)C4	674	0.000765622	1.425385268 Hartree
85	RY(4)C4	675	0.000459967	1.171805873 Hartree
86	RY(5)C4	676	0.000130035	1.478448688 Hartree
87	RY(6)C4	677	0.000103234	2.118776747 Hartree
88	RY(7)C4	678	0.000037134	2.664878658 Hartree
89	RY(8)C4	679	0.000027996	3.551107860 Hartree
90	RY(9)C4	680	0.000009779	1.752166898 Hartree
91	RY(10)C4	681	0.000003404	2.337785186 Hartree
92	RY(1)C5	682	0.005622629	1.261082993 Hartree
93	RY(2)C5	683	0.004816461	1.256124614 Hartree
94	RY(3)C5	684	0.000718919	1.920857132 Hartree
95	RY(4)C5	685	0.000653044	1.404740658 Hartree
96	RY(5)C5	686	0.000532038	0.776818408 Hartree
97	RY(6)C5	687	0.000210438	1.813705419 Hartree
98	RY(7)C5	688	0.000171487	2.459563706 Hartree
99	RY(8)C5	689	0.000053430	3.970228928 Hartree
100	RY(9)C5	690	0.000042071	2.168329101 Hartree
101	RY(10)C5	691	0.000001592	2.379198829 Hartree
102	RY(1)C6	692	0.005037772	1.252265685 Hartree
103	RY(2)C6	693	0.002552679	0.787002931 Hartree
104	RY(3)C6	694	0.000677634	1.600441971 Hartree
105	RY(4)C6	695	0.000415411	1.014249931 Hartree
106	RY(5)C6	696	0.000177663	1.218054707 Hartree
107	RY(6)C6	697	0.000103114	2.344156338 Hartree
108	RY(7)C6	698	0.000032987	2.753968466 Hartree
109	RY(8)C6	699	0.000029150	3.484888524 Hartree
110	RY(9)C6	700	0.000006395	1.738995125 Hartree
111	RY(10)C6	701	0.000001279	2.359001734 Hartree
112	RY(1)H7	702	0.001403326	0.608737424 Hartree
113	RY(1)C8	703	0.020099434	0.807909618 Hartree
114	RY(2)C8	704	0.008484224	1.496759129 Hartree
115	RY(3)C8	705	0.003316888	2.117311217 Hartree
116	RY(4)C8	706	0.002470802	2.025864588 Hartree
117	RY(5)C8	707	0.001111867	1.701425498 Hartree
118	RY(6)C8	708	0.001058570	2.345287484 Hartree
119	RY(7)C8	709	0.000335734	1.937060048 Hartree
120	RY(8)C8	710	0.000257924	2.663655821 Hartree
121	RY(9)C8	711	0.000040147	0.816008298 Hartree
122	RY(10)C8	712	0.000006915	2.286622855 Hartree
123	RY(1)O9	713	0.000974515	1.579955044 Hartree
124	RY(2)O9	714	0.000635610	0.990572659 Hartree
125	RY(3)O9	715	0.000474032	1.732479223 Hartree
126	RY(4)O9	716	0.000045622	1.345339872 Hartree
127	RY(5)O9	717	0.000042094	1.962761343 Hartree
128	RY(6)O9	718	0.000033406	1.718428807 Hartree
129	RY(7)O9	719	0.000010892	2.390118581 Hartree
130	RY(8)O9	720	0.000003591	2.348479922 Hartree
131	RY(9)O9	721	0.000000693	3.405984085 Hartree
132	RY(10)O9	722	0.000000722	1.862996255 Hartree
133	RY(1)H10	723	0.003390348	0.639576918 Hartree
134	RY(1)O11	724	0.001503423	1.240467262 Hartree
135	RY(2)O11	725	0.000543600	1.022312312 Hartree
136	RY(3)O11	726	0.000143968	2.281307624 Hartree
137	RY(4)O11	727	0.000080160	1.625021432 Hartree
138	RY(5)O11	728	0.000052053	2.154898481 Hartree
139	RY(6)O11	729	0.000033833	1.818075459 Hartree
140	RY(7)O11	730	0.000027993	2.542159003 Hartree
141	RY(8)O11	731	0.000000769	2.630111732 Hartree
142	RY(9)O11	732	0.000001521	2.361614066 Hartree
143	RY(10)O11	733	0.000000282	2.008098265 Hartree
144	RY(1)H12	734	0.000899938	0.608298941 Hartree
145	RY(1)H13	735	0.000773419	0.574841147 Hartree
146	RY(1)H14	736	0.000764876	0.574748247 Hartree
147	RY(1)H15	737	0.000760923	0.575942260 Hartree

Quote

UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.

WebMO Job Summary

113996: C7H6O2 benzoic acid, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote