WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₄H₉NO
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-287.830197368 Hartree
Dipole Moment	3.6603 Debye
Server	batch (228981)
CPU time	42.8 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	4.8950668	0.16328185281
b	3.3772077	0.11265152307
c	2.0767252	0.06927209623

Partial Charges

Atom	Symbol	Charge
1	C	-0.548794
2	C	0.577742
3	N	-0.392322
4	C	-0.319650
5	H	0.206598
6	H	0.148075
7	H	0.148075
8	C	-0.314413
9	H	0.169356
10	H	0.156811
11	H	0.156811
12	O	-0.508600
13	H	0.188005
14	H	0.166154
15	H	0.166154

Molecular Orbitals

Display Range		- / 108
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.10004 Hartree
2	-	2	-14.36076 Hartree
3	-	2	-10.28005 Hartree
4	-	2	-10.22621 Hartree
5	-	2	-10.20874 Hartree
6	-	2	-10.18767 Hartree
7	-	2	-1.02160 Hartree
8	-	2	-0.92713 Hartree
9	-	2	-0.74703 Hartree
10	-	2	-0.71944 Hartree
11	-	2	-0.67474 Hartree
12	-	2	-0.54208 Hartree
13	-	2	-0.48943 Hartree
14	-	2	-0.47700 Hartree
15	-	2	-0.46924 Hartree
16	-	2	-0.42639 Hartree
17	-	2	-0.40527 Hartree
18	-	2	-0.40418 Hartree
19	-	2	-0.39978 Hartree
20	-	2	-0.38767 Hartree
21	-	2	-0.37296 Hartree
22	-	2	-0.34725 Hartree
23	-	2	-0.23966 Hartree
24	-	2	-0.23381 Hartree
25	-	0	0.03391 Hartree
26	-	0	0.08319 Hartree
27	-	0	0.11300 Hartree
28	-	0	0.14289 Hartree
29	-	0	0.14864 Hartree
30	-	0	0.15495 Hartree
31	-	0	0.15874 Hartree
32	-	0	0.16746 Hartree
33	-	0	0.18140 Hartree
34	-	0	0.18404 Hartree
35	-	0	0.19408 Hartree
36	-	0	0.21886 Hartree
37	-	0	0.26042 Hartree
38	-	0	0.32750 Hartree
39	-	0	0.38043 Hartree
40	-	0	0.48768 Hartree
41	-	0	0.50036 Hartree
42	-	0	0.50568 Hartree
43	-	0	0.53293 Hartree
44	-	0	0.55673 Hartree
45	-	0	0.60764 Hartree
46	-	0	0.62436 Hartree
47	-	0	0.67196 Hartree
48	-	0	0.68176 Hartree
49	-	0	0.71344 Hartree
50	-	0	0.71428 Hartree
51	-	0	0.74025 Hartree
52	-	0	0.79849 Hartree
53	-	0	0.81786 Hartree
54	-	0	0.83842 Hartree
55	-	0	0.86265 Hartree
56	-	0	0.86732 Hartree
57	-	0	0.87902 Hartree
58	-	0	0.88475 Hartree
59	-	0	0.91491 Hartree
60	-	0	0.93082 Hartree
61	-	0	0.93527 Hartree
62	-	0	0.95876 Hartree
63	-	0	0.98723 Hartree
64	-	0	1.02829 Hartree
65	-	0	1.06032 Hartree
66	-	0	1.06699 Hartree
67	-	0	1.15940 Hartree
68	-	0	1.29913 Hartree
69	-	0	1.33562 Hartree
70	-	0	1.38808 Hartree
71	-	0	1.40178 Hartree
72	-	0	1.41619 Hartree
73	-	0	1.47185 Hartree
74	-	0	1.50900 Hartree
75	-	0	1.66349 Hartree
76	-	0	1.75070 Hartree
77	-	0	1.77854 Hartree
78	-	0	1.79141 Hartree
79	-	0	1.87312 Hartree
80	-	0	1.88788 Hartree
81	-	0	1.91824 Hartree
82	-	0	1.94981 Hartree
83	-	0	1.99094 Hartree
84	-	0	1.99861 Hartree
85	-	0	2.06464 Hartree
86	-	0	2.08151 Hartree
87	-	0	2.10018 Hartree
88	-	0	2.19045 Hartree
89	-	0	2.22626 Hartree
90	-	0	2.24065 Hartree
91	-	0	2.26977 Hartree
92	-	0	2.29844 Hartree
93	-	0	2.37428 Hartree
94	-	0	2.38974 Hartree
95	-	0	2.50999 Hartree
96	-	0	2.51730 Hartree
97	-	0	2.59970 Hartree
98	-	0	2.65888 Hartree
99	-	0	2.68330 Hartree
100	-	0	2.93278 Hartree
101	-	0	2.99048 Hartree
102	-	0	3.17074 Hartree
103	-	0	3.97701 Hartree
104	-	0	4.01868 Hartree
105	-	0	4.16603 Hartree
106	-	0	4.27928 Hartree
107	-	0	4.33212 Hartree
108	-	0	4.50727 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.77507
2	C	0.69386
3	N	-0.48056
4	C	-0.47863
5	H	0.26623
6	H	0.21803
7	H	0.21803
8	C	-0.47094
9	H	0.23653
10	H	0.22354
11	H	0.22354
12	O	-0.63018
13	H	0.26740
14	H	0.24410
15	H	0.24410

Natural Atomic Orbitals

Display Range		- / 108
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994393	-10.187638985 Hartree
2	C1 Val(2s)	1.138441288	-0.205887924 Hartree
3	C1 Ryd(3s)	0.000313178	1.361206917 Hartree
4	C1 Ryd(4s)	0.000018018	4.178796327 Hartree
5	C1 Val(2p)	1.165137274	-0.081845767 Hartree
6	C1 Ryd(3p)	0.001070173	0.585730620 Hartree
7	C1 Val(2p)	1.221204665	-0.092640072 Hartree
8	C1 Ryd(3p)	0.001737833	0.694342672 Hartree
9	C1 Val(2p)	1.242818036	-0.096012475 Hartree
10	C1 Ryd(3p)	0.000112042	0.641154897 Hartree
11	C1 Ryd(3d)	0.001021302	2.153131024 Hartree
12	C1 Ryd(3d)	0.001282059	2.141718510 Hartree
13	C1 Ryd(3d)	0.000288428	1.767532954 Hartree
14	C1 Ryd(3d)	0.000684206	2.094330677 Hartree
15	C1 Ryd(3d)	0.000943334	2.113142491 Hartree
16	C2 Cor(1s)	1.999996445	-10.280015542 Hartree
17	C2 Val(2s)	0.782881636	-0.063781367 Hartree
18	C2 Ryd(3s)	0.004038867	1.242984623 Hartree
19	C2 Ryd(4s)	0.000265210	3.592220797 Hartree
20	C2 Val(2p)	0.845997326	0.043005309 Hartree
21	C2 Ryd(3p)	0.016513976	0.838936526 Hartree
22	C2 Val(2p)	0.834948001	0.049540509 Hartree
23	C2 Ryd(3p)	0.006987117	0.739656662 Hartree
24	C2 Val(2p)	0.802965635	-0.099914700 Hartree
25	C2 Ryd(3p)	0.002195699	0.612335756 Hartree
26	C2 Ryd(3d)	0.002346561	2.565584486 Hartree
27	C2 Ryd(3d)	0.001847523	2.071851331 Hartree
28	C2 Ryd(3d)	0.001787788	2.003070308 Hartree
29	C2 Ryd(3d)	0.002976707	2.480120679 Hartree
30	C2 Ryd(3d)	0.000392453	2.305275634 Hartree
31	N3 Cor(1s)	1.999999809	-14.360712596 Hartree
32	N3 Val(2s)	1.213018845	-0.403765626 Hartree
33	N3 Ryd(3s)	0.001265261	1.502488534 Hartree
34	N3 Ryd(4s)	0.000052038	3.974158890 Hartree
35	N3 Val(2p)	1.266892754	-0.194106911 Hartree
36	N3 Ryd(3p)	0.001326217	1.359392736 Hartree
37	N3 Val(2p)	1.306702992	-0.202878513 Hartree
38	N3 Ryd(3p)	0.000384493	1.177812628 Hartree
39	N3 Val(2p)	1.682966113	-0.235733794 Hartree
40	N3 Ryd(3p)	0.004249303	0.890433301 Hartree
41	N3 Ryd(3d)	0.000819004	2.428752147 Hartree
42	N3 Ryd(3d)	0.000216491	1.888298172 Hartree
43	N3 Ryd(3d)	0.000587737	1.907468611 Hartree
44	N3 Ryd(3d)	0.001060957	2.385810757 Hartree
45	N3 Ryd(3d)	0.001019013	2.216449353 Hartree
46	C4 Cor(1s)	1.999994221	-10.208701651 Hartree
47	C4 Val(2s)	1.090751646	-0.186985946 Hartree
48	C4 Ryd(3s)	0.000955071	1.214033588 Hartree
49	C4 Ryd(4s)	0.000026330	4.241628138 Hartree
50	C4 Val(2p)	1.029467242	-0.061447840 Hartree
51	C4 Ryd(3p)	0.002567694	0.610805729 Hartree
52	C4 Val(2p)	1.118002854	-0.072424111 Hartree
53	C4 Ryd(3p)	0.002978656	0.614913684 Hartree
54	C4 Val(2p)	1.227489301	-0.089468440 Hartree
55	C4 Ryd(3p)	0.001023068	0.624733256 Hartree
56	C4 Ryd(3d)	0.001537013	2.238230341 Hartree
57	C4 Ryd(3d)	0.000422446	1.796203546 Hartree
58	C4 Ryd(3d)	0.001862608	2.164538696 Hartree
59	C4 Ryd(3d)	0.000450139	2.022581952 Hartree
60	C4 Ryd(3d)	0.001098192	2.116228806 Hartree
61	H5 Val(1s)	0.731613224	0.126849852 Hartree
62	H5 Ryd(2s)	0.002153227	0.688394130 Hartree
63	H6 Val(1s)	0.780678386	0.082794202 Hartree
64	H6 Ryd(2s)	0.001294600	0.652516011 Hartree
65	H7 Val(1s)	0.780678386	0.082794202 Hartree
66	H7 Ryd(2s)	0.001294600	0.652516011 Hartree
67	C8 Cor(1s)	1.999994398	-10.226174770 Hartree
68	C8 Val(2s)	1.084927391	-0.200524408 Hartree
69	C8 Ryd(3s)	0.000939710	1.193042928 Hartree
70	C8 Ryd(4s)	0.000024155	4.225991178 Hartree
71	C8 Val(2p)	0.962726549	-0.062517796 Hartree
72	C8 Ryd(3p)	0.001996681	0.575803336 Hartree
73	C8 Val(2p)	1.172760543	-0.098655481 Hartree
74	C8 Ryd(3p)	0.002444185	0.623684723 Hartree
75	C8 Val(2p)	1.239187017	-0.106773705 Hartree
76	C8 Ryd(3p)	0.000503479	0.613629454 Hartree
77	C8 Ryd(3d)	0.001485876	2.224410001 Hartree
78	C8 Ryd(3d)	0.000612406	1.801633021 Hartree
79	C8 Ryd(3d)	0.001742035	2.135995580 Hartree
80	C8 Ryd(3d)	0.000488258	2.012311919 Hartree
81	C8 Ryd(3d)	0.001104391	2.088199075 Hartree
82	H9 Val(1s)	0.762882254	0.083655318 Hartree
83	H9 Ryd(2s)	0.000586952	0.701771233 Hartree
84	H10 Val(1s)	0.774723542	0.074707271 Hartree
85	H10 Ryd(2s)	0.001732025	0.640339357 Hartree
86	H11 Val(1s)	0.774723542	0.074707271 Hartree
87	H11 Ryd(2s)	0.001732025	0.640339357 Hartree
88	O12 Cor(1s)	1.999997906	-19.099933796 Hartree
89	O12 Val(2s)	1.701935987	-0.633212724 Hartree
90	O12 Ryd(3s)	0.000501346	1.893049849 Hartree
91	O12 Ryd(4s)	0.000045242	3.624638306 Hartree
92	O12 Val(2p)	1.625163165	-0.240475214 Hartree
93	O12 Ryd(3p)	0.000494037	1.315708207 Hartree
94	O12 Val(2p)	1.809308929	-0.226049389 Hartree
95	O12 Ryd(3p)	0.001544202	1.226433048 Hartree
96	O12 Val(2p)	1.478038683	-0.211544853 Hartree
97	O12 Ryd(3p)	0.000739002	1.053126322 Hartree
98	O12 Ryd(3d)	0.003676250	2.341548681 Hartree
99	O12 Ryd(3d)	0.003168265	2.002082126 Hartree
100	O12 Ryd(3d)	0.000666847	1.884083936 Hartree
101	O12 Ryd(3d)	0.003703070	2.294694101 Hartree
102	O12 Ryd(3d)	0.001200297	2.091666859 Hartree
103	H13 Val(1s)	0.731338088	0.119062125 Hartree
104	H13 Ryd(2s)	0.001262316	0.651183356 Hartree
105	H14 Val(1s)	0.755112355	0.083422339 Hartree
106	H14 Ryd(2s)	0.000783568	0.675910847 Hartree
107	H15 Val(1s)	0.755112355	0.083422339 Hartree
108	H15 Ryd(2s)	0.000783568	0.675910847 Hartree

Natural Hybrid Orbitals

Display Range		- / 108
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994393	-10.187638985 Hartree
2	CR(1)C2 s(100.00%)	1.999996445	-10.280015542 Hartree
3	CR(1)N3 s(100.00%)	1.999999809	-14.360712596 Hartree
4	CR(1)C4 s(100.00%)	1.999994221	-10.208701651 Hartree
5	CR(1)C8 s(100.00%)	1.999994398	-10.226174770 Hartree
6	CR(1)O12 s(100.00%)	1.999997906	-19.099933796 Hartree
7	LP(1)N3 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.683228099	-0.235767201 Hartree
8	LP(1)O12 s(59.19%)p0.69(40.77%)d0.00(0.05%)	1.975983107	-0.519265276 Hartree
9	LP(2)O12 s(0.01%)p1.00(99.81%)d0.00(0.19%)	1.863639644	-0.223715586 Hartree
10	BD(1)C1(C2) 1s(26.91%)p2.71(73.03%)d0.00(0.07%)	1.048886983	-0.088251649 Hartree
11	BD(1)C2(C1) 2s(35.77%)p1.79(64.18%)d0.00(0.06%)	0.992989822	-0.076402208 Hartree
12	BD(1)C1(H13) 1s(24.71%)p3.04(75.22%)d0.00(0.08%)	1.259963011	-0.118535544 Hartree
13	BD(1)H13(C1) 13s(100.00%)	0.731337752	0.119466234 Hartree
14	BD(1)C1(H14) 1s(24.18%)p3.13(75.74%)d0.00(0.08%)	1.231779758	-0.126658378 Hartree
15	BD(1)H14(C1) 14s(100.00%)	0.755111986	0.083833813 Hartree
16	BD(1)C1(H15) 1s(24.18%)p3.13(75.74%)d0.00(0.08%)	1.231779758	-0.126658378 Hartree
17	BD(1)H15(C1) 15s(100.00%)	0.755111986	0.083833813 Hartree
18	BD(1)C2(N3) 2s(31.40%)p2.18(68.48%)d0.00(0.12%)	0.777066343	0.037505926 Hartree
19	BD(1)N3(C2) 3s(36.66%)p1.73(63.27%)d0.00(0.07%)	1.297534920	-0.266185302 Hartree
20	BD(1)C2(O12) 2s(32.74%)p2.05(67.11%)d0.00(0.15%)	0.699550367	0.099400486 Hartree
21	BD(1)O12(C2) 12s(40.79%)p1.44(58.89%)d0.01(0.32%)	1.306036706	-0.353809646 Hartree
22	BD(2)C2(O12) 2s(0.00%)p1.00(99.73%)d0.00(0.27%)	0.802917189	-0.097214253 Hartree
23	BD(2)O12(C2) 12s(0.00%)p1.00(99.74%)d0.00(0.26%)	1.481822057	-0.212001493 Hartree
24	BD(1)N3(C4) 3s(30.98%)p2.23(68.97%)d0.00(0.05%)	1.250966307	-0.261737203 Hartree
25	BD(1)C4(N3) 4s(23.57%)p3.24(76.29%)d0.01(0.14%)	0.752767590	-0.014925478 Hartree
26	BD(1)N3(C8) 3s(32.27%)p2.10(67.68%)d0.00(0.06%)	1.240211052	-0.266879751 Hartree
27	BD(1)C8(N3) 8s(24.42%)p3.09(75.45%)d0.01(0.13%)	0.766184540	-0.028327063 Hartree
28	BD(1)C4(H5) 4s(26.24%)p2.81(73.68%)d0.00(0.08%)	1.270882235	-0.121611872 Hartree
29	BD(1)H5(C4) 5s(100.00%)	0.731598074	0.129522271 Hartree
30	BD(1)C4(H6) 4s(25.13%)p2.98(74.78%)d0.00(0.09%)	1.224151348	-0.122602055 Hartree
31	BD(1)H6(C4) 6s(100.00%)	0.780671092	0.084558420 Hartree
32	BD(1)C4(H7) 4s(25.13%)p2.98(74.78%)d0.00(0.09%)	1.224151348	-0.122602055 Hartree
33	BD(1)H7(C4) 7s(100.00%)	0.780671092	0.084558420 Hartree
34	BD(1)C8(H9) 8s(25.59%)p2.90(74.32%)d0.00(0.09%)	1.232817828	-0.135773230 Hartree
35	BD(1)H9(C8) 9s(100.00%)	0.762882193	0.083489701 Hartree
36	BD(1)C8(H10) 8s(25.04%)p2.99(74.88%)d0.00(0.09%)	1.233483981	-0.138006854 Hartree
37	BD(1)H10(C8) 10s(100.00%)	0.774708763	0.077227249 Hartree
38	BD(1)C8(H11) 8s(25.04%)p2.99(74.88%)d0.00(0.09%)	1.233483981	-0.138006854 Hartree
39	BD(1)H11(C8) 11s(100.00%)	0.774708763	0.077227249 Hartree
40	RY(1)C1 s(0.80%)p99.99(94.39%)d6.00(4.81%)	0.001349251	0.835098018 Hartree
41	RY(2)C1 s(33.39%)p1.56(52.02%)d0.44(14.59%)	0.000825245	1.046924663 Hartree
42	RY(3)C1 s(0.00%)p1.00(30.14%)d2.32(69.86%)	0.000297809	1.625387154 Hartree
43	RY(4)C1 s(23.03%)p1.91(44.10%)d1.43(32.86%)	0.000091922	1.288375130 Hartree
44	RY(5)C1 s(8.75%)p0.46(4.06%)d9.96(87.18%)	0.000038119	2.050721760 Hartree
45	RY(6)C1 s(0.00%)p1.00(12.92%)d6.74(87.08%)	0.000031913	1.749551101 Hartree
46	RY(7)C1 s(52.35%)p0.02(1.00%)d0.89(46.65%)	0.000014377	2.957020841 Hartree
47	RY(8)C1 s(54.09%)p0.07(3.92%)d0.78(42.00%)	0.000005796	2.340606171 Hartree
48	RY(9)C1 s(0.00%)p1.00(57.05%)d0.75(42.95%)	0.000006216	1.170000774 Hartree
49	RY(10)C1 s(27.62%)p0.02(0.66%)d2.60(71.71%)	0.000001678	2.651119187 Hartree
50	RY(1)C2 s(11.99%)p7.29(87.43%)d0.05(0.58%)	0.016686416	0.795086674 Hartree
51	RY(2)C2 s(2.03%)p30.28(61.54%)d17.92(36.42%)	0.007849720	1.395631571 Hartree
52	RY(3)C2 s(0.00%)p1.00(20.15%)d3.96(79.85%)	0.004386335	1.817751527 Hartree
53	RY(4)C2 s(17.38%)p1.99(34.58%)d2.76(48.04%)	0.001943027	1.812945219 Hartree
54	RY(5)C2 s(0.00%)p1.00(63.48%)d0.58(36.52%)	0.001350388	1.117462562 Hartree
55	RY(6)C2 s(38.30%)p0.22(8.38%)d1.39(53.33%)	0.000806665	1.733385871 Hartree
56	RY(7)C2 s(45.43%)p0.08(3.44%)d1.13(51.12%)	0.000350178	1.949175791 Hartree
57	RY(8)C2 s(0.00%)p1.00(16.63%)d5.01(83.37%)	0.000142734	1.749342859 Hartree
58	RY(9)C2 s(83.81%)p0.05(4.37%)d0.14(11.83%)	0.000103502	3.662297046 Hartree
59	RY(10)C2 s(1.16%)p0.42(0.49%)d84.83(98.35%)	0.000001814	2.384517484 Hartree
60	RY(1)N3 s(0.00%)p1.00(96.61%)d0.04(3.39%)	0.004325161	0.925445952 Hartree
61	RY(2)N3 s(42.58%)p1.24(52.82%)d0.11(4.60%)	0.002112615	1.446646767 Hartree
62	RY(3)N3 s(21.95%)p1.70(37.26%)d1.86(40.80%)	0.000903033	1.962986670 Hartree
63	RY(4)N3 s(22.30%)p1.15(25.68%)d2.33(52.02%)	0.000562213	1.988028872 Hartree
64	RY(5)N3 s(0.00%)p1.00(2.19%)d44.67(97.81%)	0.000276232	1.887332717 Hartree
65	RY(6)N3 s(0.00%)p1.00(1.21%)d81.74(98.79%)	0.000190153	1.873454822 Hartree
66	RY(7)N3 s(25.56%)p0.77(19.76%)d2.14(54.68%)	0.000151980	2.406101437 Hartree
67	RY(8)N3 s(11.45%)p4.71(53.96%)d3.02(34.60%)	0.000071362	1.702099961 Hartree
68	RY(9)N3 s(72.22%)p0.13(9.30%)d0.26(18.47%)	0.000026730	3.242560306 Hartree
69	RY(10)N3 s(4.02%)p0.33(1.31%)d23.53(94.66%)	0.000001360	2.290492237 Hartree
70	RY(1)C4 s(0.18%)p99.99(94.04%)d31.57(5.78%)	0.003063258	0.785970276 Hartree
71	RY(2)C4 s(0.00%)p1.00(53.41%)d0.87(46.59%)	0.001906441	1.314143401 Hartree
72	RY(3)C4 s(21.17%)p3.67(77.67%)d0.05(1.16%)	0.001446421	0.690421766 Hartree
73	RY(4)C4 s(52.32%)p0.19(9.90%)d0.72(37.77%)	0.000192782	1.675124797 Hartree
74	RY(5)C4 s(8.29%)p0.57(4.73%)d10.49(86.98%)	0.000028780	2.168858122 Hartree
75	RY(6)C4 s(0.00%)p1.00(22.44%)d3.46(77.56%)	0.000022589	1.688791284 Hartree
76	RY(7)C4 s(29.70%)p0.22(6.61%)d2.14(63.69%)	0.000011872	2.133562436 Hartree
77	RY(8)C4 s(0.00%)p1.00(24.28%)d3.12(75.72%)	0.000003314	1.577138769 Hartree
78	RY(9)C4 s(45.43%)p0.16(7.23%)d1.04(47.34%)	0.000003401	2.653207638 Hartree
79	RY(10)C4 s(42.84%)p0.00(0.16%)d1.33(57.00%)	0.000000879	2.928094372 Hartree
80	RY(1)H5 s(100.00%)	0.002168377	0.685721711 Hartree
81	RY(1)H6 s(100.00%)	0.001301894	0.650751793 Hartree
82	RY(1)H7 s(100.00%)	0.001301894	0.650751793 Hartree
83	RY(1)C8 s(1.92%)p46.77(90.03%)d4.18(8.05%)	0.002747068	0.838668194 Hartree
84	RY(2)C8 s(0.00%)p1.00(27.69%)d2.61(72.31%)	0.001386985	1.661234706 Hartree
85	RY(3)C8 s(34.26%)p1.87(64.05%)d0.05(1.68%)	0.000543900	0.734842692 Hartree
86	RY(4)C8 s(38.56%)p0.63(24.42%)d0.96(37.02%)	0.000116586	1.726346039 Hartree
87	RY(5)C8 s(0.00%)p1.00(72.34%)d0.38(27.66%)	0.000109353	0.967647819 Hartree
88	RY(6)C8 s(13.14%)p0.84(11.09%)d5.77(75.77%)	0.000035682	1.850085579 Hartree
89	RY(7)C8 s(26.55%)p0.32(8.39%)d2.45(65.06%)	0.000013213	1.885455549 Hartree
90	RY(8)C8 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000011700	1.917243298 Hartree
91	RY(9)C8 s(16.30%)p0.12(1.95%)d5.02(81.75%)	0.000006392	2.336206335 Hartree
92	RY(10)C8 s(69.19%)p0.01(0.42%)d0.44(30.38%)	0.000001465	3.548613616 Hartree
93	RY(1)H9 s(100.00%)	0.000587014	0.701936851 Hartree
94	RY(1)H10 s(100.00%)	0.001746804	0.637819380 Hartree
95	RY(1)H11 s(100.00%)	0.001746804	0.637819380 Hartree
96	RY(1)O12 s(0.87%)p99.99(98.64%)d0.56(0.49%)	0.001604684	1.220280205 Hartree
97	RY(2)O12 s(0.00%)p1.00(96.35%)d0.04(3.65%)	0.000784149	1.056261162 Hartree
98	RY(3)O12 s(41.88%)p1.10(45.96%)d0.29(12.17%)	0.000178987	1.941739643 Hartree
99	RY(4)O12 s(53.73%)p0.70(37.83%)d0.16(8.44%)	0.000091299	1.553824607 Hartree
100	RY(5)O12 s(31.05%)p0.04(1.28%)d2.18(67.68%)	0.000019108	2.436163112 Hartree
101	RY(6)O12 s(34.23%)p0.20(6.95%)d1.72(58.82%)	0.000016094	2.461179755 Hartree
102	RY(7)O12 s(0.00%)p1.00(0.77%)d99.99(99.23%)	0.000006317	1.853609000 Hartree
103	RY(8)O12 s(9.34%)p0.01(0.13%)d9.70(90.54%)	0.000002196	2.273102286 Hartree
104	RY(9)O12 s(0.00%)p1.00(3.15%)d30.79(96.85%)	0.000000275	2.029878862 Hartree
105	RY(10)O12 s(28.92%)p0.34(9.76%)d2.12(61.32%)	0.000000700	2.898502625 Hartree
106	RY(1)H13 s(100.00%)	0.001262653	0.650779247 Hartree
107	RY(1)H14 s(100.00%)	0.000783938	0.675499373 Hartree
108	RY(1)H15 s(100.00%)	0.000783938	0.675499373 Hartree

Natural Bond Orbitals

Display Range		- / 108
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994393	-10.187638985 Hartree
2	CR(1)C2	2	1.999996445	-10.280015542 Hartree
3	CR(1)N3	3	1.999999809	-14.360712596 Hartree
4	CR(1)C4	4	1.999994221	-10.208701651 Hartree
5	CR(1)C8	5	1.999994398	-10.226174770 Hartree
6	CR(1)O12	6	1.999997906	-19.099933796 Hartree
7	LP(1)N3	7	1.683228099	-0.235767201 Hartree
8	LP(1)O12	8	1.975983107	-0.519265276 Hartree
9	LP(2)O12	9	1.863639644	-0.223715586 Hartree
10	BD(1)C1-C2	10, 11	1.987232344	-0.550695188 Hartree
11	BD(1)C1-H13	12, 13	1.987299154	-0.469801944 Hartree
12	BD(1)C1-H14	14, 15	1.980455302	-0.480753977 Hartree
13	BD(1)C1-H15	16, 17	1.980455302	-0.480753977 Hartree
14	BD(1)C2-N3	18, 19	1.990457423	-0.707111643 Hartree
15	BD(1)C2-O12	20, 21	1.994677936	-0.866987570 Hartree
16	BD(2)C2-O12	22, 23	1.990002915	-0.342119707 Hartree
17	BD(1)N3-C4	24, 25	1.986953192	-0.633921173 Hartree
18	BD(1)N3-C8	26, 27	1.989912068	-0.650478514 Hartree
19	BD(1)C4-H5	28, 29	1.989901778	-0.475074931 Hartree
20	BD(1)C4-H6	30, 31	1.990706221	-0.479719226 Hartree
21	BD(1)C4-H7	32, 33	1.990706221	-0.479719226 Hartree
22	BD(1)C8-H9	34, 35	1.990112514	-0.501094428 Hartree
23	BD(1)C8-H10	36, 37	1.990787291	-0.491346348 Hartree
24	BD(1)C8-H11	38, 39	1.990787291	-0.491346348 Hartree
25	BD*(1)C1-C2		0.054644461	0.386041331 Hartree
26	BD*(1)C1-H13		0.004001608	0.470732634 Hartree
27	BD*(1)C1-H14		0.006436442	0.437929411 Hartree
28	BD*(1)C1-H15		0.006436442	0.437929411 Hartree
29	BD*(1)C2-N3		0.084143840	0.478432267 Hartree
30	BD*(1)C2-O12		0.010909136	0.612578410 Hartree
31	BD*(2)C2-O12		0.294736331	0.032903960 Hartree
32	BD*(1)N3-C4		0.016780705	0.357258493 Hartree
33	BD*(1)N3-C8		0.016483524	0.355271699 Hartree
34	BD*(1)C4-H5		0.012578531	0.482985330 Hartree
35	BD*(1)C4-H6		0.014116219	0.441675591 Hartree
36	BD*(1)C4-H7		0.014116219	0.441675591 Hartree
37	BD*(1)C8-H9		0.005587506	0.448810899 Hartree
38	BD*(1)C8-H10		0.017405454	0.430566743 Hartree
39	BD*(1)C8-H11		0.017405454	0.430566743 Hartree
40	RY(1)C1	40	0.001349251	0.835098018 Hartree
41	RY(2)C1	41	0.000825245	1.046924663 Hartree
42	RY(3)C1	42	0.000297809	1.625387154 Hartree
43	RY(4)C1	43	0.000091922	1.288375130 Hartree
44	RY(5)C1	44	0.000038119	2.050721760 Hartree
45	RY(6)C1	45	0.000031913	1.749551101 Hartree
46	RY(7)C1	46	0.000014377	2.957020841 Hartree
47	RY(8)C1	47	0.000005796	2.340606171 Hartree
48	RY(9)C1	48	0.000006216	1.170000774 Hartree
49	RY(10)C1	49	0.000001678	2.651119187 Hartree
50	RY(1)C2	50	0.016686416	0.795086674 Hartree
51	RY(2)C2	51	0.007849720	1.395631571 Hartree
52	RY(3)C2	52	0.004386335	1.817751527 Hartree
53	RY(4)C2	53	0.001943027	1.812945219 Hartree
54	RY(5)C2	54	0.001350388	1.117462562 Hartree
55	RY(6)C2	55	0.000806665	1.733385871 Hartree
56	RY(7)C2	56	0.000350178	1.949175791 Hartree
57	RY(8)C2	57	0.000142734	1.749342859 Hartree
58	RY(9)C2	58	0.000103502	3.662297046 Hartree
59	RY(10)C2	59	0.000001814	2.384517484 Hartree
60	RY(1)N3	60	0.004325161	0.925445952 Hartree
61	RY(2)N3	61	0.002112615	1.446646767 Hartree
62	RY(3)N3	62	0.000903033	1.962986670 Hartree
63	RY(4)N3	63	0.000562213	1.988028872 Hartree
64	RY(5)N3	64	0.000276232	1.887332717 Hartree
65	RY(6)N3	65	0.000190153	1.873454822 Hartree
66	RY(7)N3	66	0.000151980	2.406101437 Hartree
67	RY(8)N3	67	0.000071362	1.702099961 Hartree
68	RY(9)N3	68	0.000026730	3.242560306 Hartree
69	RY(10)N3	69	0.000001360	2.290492237 Hartree
70	RY(1)C4	70	0.003063258	0.785970276 Hartree
71	RY(2)C4	71	0.001906441	1.314143401 Hartree
72	RY(3)C4	72	0.001446421	0.690421766 Hartree
73	RY(4)C4	73	0.000192782	1.675124797 Hartree
74	RY(5)C4	74	0.000028780	2.168858122 Hartree
75	RY(6)C4	75	0.000022589	1.688791284 Hartree
76	RY(7)C4	76	0.000011872	2.133562436 Hartree
77	RY(8)C4	77	0.000003314	1.577138769 Hartree
78	RY(9)C4	78	0.000003401	2.653207638 Hartree
79	RY(10)C4	79	0.000000879	2.928094372 Hartree
80	RY(1)H5	80	0.002168377	0.685721711 Hartree
81	RY(1)H6	81	0.001301894	0.650751793 Hartree
82	RY(1)H7	82	0.001301894	0.650751793 Hartree
83	RY(1)C8	83	0.002747068	0.838668194 Hartree
84	RY(2)C8	84	0.001386985	1.661234706 Hartree
85	RY(3)C8	85	0.000543900	0.734842692 Hartree
86	RY(4)C8	86	0.000116586	1.726346039 Hartree
87	RY(5)C8	87	0.000109353	0.967647819 Hartree
88	RY(6)C8	88	0.000035682	1.850085579 Hartree
89	RY(7)C8	89	0.000013213	1.885455549 Hartree
90	RY(8)C8	90	0.000011700	1.917243298 Hartree
91	RY(9)C8	91	0.000006392	2.336206335 Hartree
92	RY(10)C8	92	0.000001465	3.548613616 Hartree
93	RY(1)H9	93	0.000587014	0.701936851 Hartree
94	RY(1)H10	94	0.001746804	0.637819380 Hartree
95	RY(1)H11	95	0.001746804	0.637819380 Hartree
96	RY(1)O12	96	0.001604684	1.220280205 Hartree
97	RY(2)O12	97	0.000784149	1.056261162 Hartree
98	RY(3)O12	98	0.000178987	1.941739643 Hartree
99	RY(4)O12	99	0.000091299	1.553824607 Hartree
100	RY(5)O12	100	0.000019108	2.436163112 Hartree
101	RY(6)O12	101	0.000016094	2.461179755 Hartree
102	RY(7)O12	102	0.000006317	1.853609000 Hartree
103	RY(8)O12	103	0.000002196	2.273102286 Hartree
104	RY(9)O12	104	0.000000275	2.029878862 Hartree
105	RY(10)O12	105	0.000000700	2.898502625 Hartree
106	RY(1)H13	106	0.001262653	0.650779247 Hartree
107	RY(1)H14	107	0.000783938	0.675499373 Hartree
108	RY(1)H15	108	0.000783938	0.675499373 Hartree

Quote

NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH.

WebMO Job Summary

226469: C4H9ON dimethylacetamide, 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

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