WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H7O(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-155.344455432 Hartree
Dipole Moment	3.4533 Debye
Server	batch (391011)
CPU time	5.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.496212
2	C	-0.111695
3	O	-0.595919
4	H	0.511050
5	H	0.506041
6	H	0.259794
7	H	0.245742
8	H	0.246365
9	H	0.229772
10	H	0.205064

Molecular Orbitals

Display Range		- / 59
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.51311 Hartree
2	-	2	-10.48848 Hartree
3	-	2	-10.38124 Hartree
4	-	2	-1.36853 Hartree
5	-	2	-0.99803 Hartree
6	-	2	-0.88167 Hartree
7	-	2	-0.84884 Hartree
8	-	2	-0.75909 Hartree
9	-	2	-0.70414 Hartree
10	-	2	-0.63664 Hartree
11	-	2	-0.60694 Hartree
12	-	2	-0.58814 Hartree
13	-	2	-0.56593 Hartree
14	-	0	-0.21729 Hartree
15	-	0	-0.13899 Hartree
16	-	0	-0.12419 Hartree
17	-	0	-0.07430 Hartree
18	-	0	-0.05055 Hartree
19	-	0	-0.03125 Hartree
20	-	0	-0.01209 Hartree
21	-	0	0.00930 Hartree
22	-	0	0.03217 Hartree
23	-	0	0.28683 Hartree
24	-	0	0.31843 Hartree
25	-	0	0.33626 Hartree
26	-	0	0.34504 Hartree
27	-	0	0.44939 Hartree
28	-	0	0.45698 Hartree
29	-	0	0.52753 Hartree
30	-	0	0.59560 Hartree
31	-	0	0.63234 Hartree
32	-	0	0.63897 Hartree
33	-	0	0.68981 Hartree
34	-	0	0.69485 Hartree
35	-	0	0.72420 Hartree
36	-	0	0.75289 Hartree
37	-	0	0.79784 Hartree
38	-	0	0.83303 Hartree
39	-	0	0.85836 Hartree
40	-	0	1.09687 Hartree
41	-	0	1.19325 Hartree
42	-	0	1.24154 Hartree
43	-	0	1.36836 Hartree
44	-	0	1.47345 Hartree
45	-	0	1.59840 Hartree
46	-	0	1.65839 Hartree
47	-	0	1.71772 Hartree
48	-	0	1.78137 Hartree
49	-	0	1.91749 Hartree
50	-	0	1.95718 Hartree
51	-	0	2.01612 Hartree
52	-	0	2.11406 Hartree
53	-	0	2.16537 Hartree
54	-	0	2.27773 Hartree
55	-	0	2.32060 Hartree
56	-	0	2.50224 Hartree
57	-	0	3.42890 Hartree
58	-	0	3.95722 Hartree
59	-	0	4.16260 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.75475
2	C	-0.08667
3	O	-0.70202
4	H	0.57994
5	H	0.57614
6	H	0.27452
7	H	0.26220
8	H	0.30588
9	H	0.28039
10	H	0.26438

Natural Atomic Orbitals

Display Range		- / 59
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994335	-10.381203840 Hartree
2	C1 Val(2s)	1.131892383	-0.403293297 Hartree
3	C1 Ryd(3s)	0.000603008	1.025637590 Hartree
4	C1 Ryd(4s)	0.000024009	4.053611300 Hartree
5	C1 Val(2p)	1.125709940	-0.276308661 Hartree
6	C1 Ryd(3p)	0.002118742	0.391237720 Hartree
7	C1 Val(2p)	1.203306574	-0.280228731 Hartree
8	C1 Ryd(3p)	0.001520066	0.415070977 Hartree
9	C1 Val(2p)	1.282791431	-0.286439329 Hartree
10	C1 Ryd(3p)	0.002581590	0.465878316 Hartree
11	C1 Ryd(3d)	0.001250019	2.016609535 Hartree
12	C1 Ryd(3d)	0.000084224	1.598848545 Hartree
13	C1 Ryd(3d)	0.001446508	1.961048196 Hartree
14	C1 Ryd(3d)	0.000211873	1.670804563 Hartree
15	C1 Ryd(3d)	0.001211865	1.900250336 Hartree
16	C2 Cor(1s)	1.999993850	-10.488442177 Hartree
17	C2 Val(2s)	1.111938854	-0.460524880 Hartree
18	C2 Ryd(3s)	0.000885623	1.004345077 Hartree
19	C2 Ryd(4s)	0.000052030	3.991513208 Hartree
20	C2 Val(2p)	0.729999547	-0.299061684 Hartree
21	C2 Ryd(3p)	0.000997233	0.349360964 Hartree
22	C2 Val(2p)	0.962657264	-0.313139890 Hartree
23	C2 Ryd(3p)	0.000734972	0.357993977 Hartree
24	C2 Val(2p)	1.271808819	-0.328126260 Hartree
25	C2 Ryd(3p)	0.001914357	0.510291955 Hartree
26	C2 Ryd(3d)	0.001465634	1.994377185 Hartree
27	C2 Ryd(3d)	0.000515510	1.590050684 Hartree
28	C2 Ryd(3d)	0.001774871	1.905056759 Hartree
29	C2 Ryd(3d)	0.000621809	1.698217756 Hartree
30	C2 Ryd(3d)	0.001309894	1.867935108 Hartree
31	O3 Cor(1s)	1.999997551	-19.513016848 Hartree
32	O3 Val(2s)	1.663989815	-1.097918279 Hartree
33	O3 Ryd(3s)	0.001297821	1.276933549 Hartree
34	O3 Ryd(4s)	0.000013683	3.359779569 Hartree
35	O3 Val(2p)	1.551155280	-0.634510788 Hartree
36	O3 Ryd(3p)	0.001086034	0.888904902 Hartree
37	O3 Val(2p)	1.616686689	-0.639481037 Hartree
38	O3 Ryd(3p)	0.000775726	0.854395849 Hartree
39	O3 Val(2p)	1.858885569	-0.648591778 Hartree
40	O3 Ryd(3p)	0.000998630	0.731387156 Hartree
41	O3 Ryd(3d)	0.001230393	1.995771997 Hartree
42	O3 Ryd(3d)	0.001030942	1.503395686 Hartree
43	O3 Ryd(3d)	0.002400038	1.858327942 Hartree
44	O3 Ryd(3d)	0.000545641	1.695860724 Hartree
45	O3 Ryd(3d)	0.001926904	1.699545954 Hartree
46	H4 Val(1s)	0.419335818	-0.095039540 Hartree
47	H4 Ryd(2s)	0.000728394	0.354083532 Hartree
48	H5 Val(1s)	0.422792191	-0.099230511 Hartree
49	H5 Ryd(2s)	0.001068307	0.372704700 Hartree
50	H6 Val(1s)	0.724526876	-0.094293455 Hartree
51	H6 Ryd(2s)	0.000951512	0.399469169 Hartree
52	H7 Val(1s)	0.736914565	-0.103977842 Hartree
53	H7 Ryd(2s)	0.000885839	0.396024765 Hartree
54	H8 Val(1s)	0.693824996	-0.064423025 Hartree
55	H8 Ryd(2s)	0.000297553	0.482118298 Hartree
56	H9 Val(1s)	0.718892045	-0.061519245 Hartree
57	H9 Ryd(2s)	0.000720226	0.475043869 Hartree
58	H10 Val(1s)	0.735003140	-0.080787384 Hartree
59	H10 Ryd(2s)	0.000620986	0.476901059 Hartree

Natural Hybrid Orbitals

Display Range		- / 59
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994335	-10.381203840 Hartree
2	CR(1)C2 s(100.00%)	1.999993850	-10.488442177 Hartree
3	CR(1)O3 s(100.00%)	1.999997551	-19.513016848 Hartree
4	LP(1)O3 s(18.83%)p4.31(81.09%)d0.00(0.08%)	1.993877417	-0.718784719 Hartree
5	BD(1)C1(C2) 1s(26.45%)p2.78(73.47%)d0.00(0.08%)	0.954610102	-0.270474978 Hartree
6	BD(1)C2(C1) 2s(33.23%)p2.01(66.71%)d0.00(0.06%)	1.042825380	-0.315669575 Hartree
7	BD(1)C1(H8) 1s(23.63%)p3.23(76.29%)d0.00(0.08%)	1.267237586	-0.318694374 Hartree
8	BD(1)H8(C1) 8s(100.00%)	0.693824962	-0.064553483 Hartree
9	BD(1)C1(H9) 1s(25.24%)p2.96(74.68%)d0.00(0.08%)	1.272574755	-0.316610956 Hartree
10	BD(1)H9(C1) 9s(100.00%)	0.718891340	-0.060935015 Hartree
11	BD(1)C1(H10) 1s(24.72%)p3.04(75.19%)d0.00(0.09%)	1.256096107	-0.318314644 Hartree
12	BD(1)H10(C1) 10s(100.00%)	0.735002756	-0.080365923 Hartree
13	BD(1)C2(O3) 2s(10.65%)p8.37(89.09%)d0.02(0.26%)	0.500672461	-0.314855036 Hartree
14	BD(1)O3(C2) 3s(31.42%)p2.18(68.53%)d0.00(0.05%)	1.543415094	-0.757254629 Hartree
15	BD(1)C2(H6) 2s(27.95%)p2.57(71.95%)d0.00(0.10%)	1.271656002	-0.370330749 Hartree
16	BD(1)H6(C2) 6s(100.00%)	0.724522193	-0.092791255 Hartree
17	BD(1)C2(H7) 2s(28.29%)p2.53(71.61%)d0.00(0.10%)	1.266820207	-0.372355914 Hartree
18	BD(1)H7(C2) 7s(100.00%)	0.736909994	-0.102523691 Hartree
19	BD(1)O3(H4) 3s(24.78%)p3.03(75.09%)d0.01(0.14%)	1.581517078	-0.772121660 Hartree
20	BD(1)H4(O3) 4s(100.00%)	0.419331446	-0.092885165 Hartree
21	BD(1)O3(H5) 3s(24.90%)p3.01(74.96%)d0.01(0.14%)	1.580517182	-0.772866659 Hartree
22	BD(1)H5(O3) 5s(100.00%)	0.422782153	-0.095980861 Hartree
23	RY(1)C1 s(0.09%)p99.99(93.08%)d75.96(6.83%)	0.002530146	0.605434193 Hartree
24	RY(2)C1 s(5.22%)p17.21(89.76%)d0.96(5.03%)	0.001397716	0.573883539 Hartree
25	RY(3)C1 s(13.05%)p6.10(79.64%)d0.56(7.32%)	0.000221503	0.789777614 Hartree
26	RY(4)C1 s(24.54%)p0.30(7.41%)d2.77(68.04%)	0.000058015	1.562185120 Hartree
27	RY(5)C1 s(17.21%)p0.61(10.53%)d4.20(72.26%)	0.000015122	1.645521754 Hartree
28	RY(6)C1 s(0.09%)p58.82(5.57%)d99.99(94.33%)	0.000009794	1.691355193 Hartree
29	RY(7)C1 s(45.78%)p0.10(4.54%)d1.09(49.68%)	0.000001384	1.924091472 Hartree
30	RY(8)C1 s(54.86%)p0.11(5.87%)d0.72(39.27%)	0.000000002	2.491118490 Hartree
31	RY(9)C1 s(29.40%)p0.11(3.27%)d2.29(67.32%)	0.000000000	2.220879064 Hartree
32	RY(10)C1 s(9.72%)p0.07(0.69%)d9.21(89.59%)	0.000000001	1.972575571 Hartree
33	RY(1)C2 s(0.21%)p99.99(78.86%)d99.99(20.94%)	0.001993029	0.876139573 Hartree
34	RY(2)C2 s(17.87%)p0.86(15.40%)d3.73(66.72%)	0.001178909	1.487360906 Hartree
35	RY(3)C2 s(2.13%)p32.25(68.82%)d13.61(29.04%)	0.000610761	0.857915894 Hartree
36	RY(4)C2 s(1.50%)p42.94(64.35%)d22.79(34.15%)	0.000438854	0.952468006 Hartree
37	RY(5)C2 s(2.17%)p1.79(3.89%)d43.37(93.95%)	0.000371354	1.553226937 Hartree
38	RY(6)C2 s(32.99%)p0.26(8.49%)d1.77(58.52%)	0.000107747	1.857978323 Hartree
39	RY(7)C2 s(44.63%)p0.40(17.97%)d0.84(37.41%)	0.000001653	1.413104874 Hartree
40	RY(8)C2 s(39.16%)p0.64(24.88%)d0.92(35.96%)	0.000000000	2.197794325 Hartree
41	RY(9)C2 s(34.57%)p0.37(12.91%)d1.52(52.52%)	0.000000011	1.903848206 Hartree
42	RY(10)C2 s(24.66%)p0.21(5.08%)d2.85(70.26%)	0.000000050	2.141664190 Hartree
43	RY(1)O3 s(42.73%)p1.10(47.08%)d0.24(10.19%)	0.001541585	0.985324201 Hartree
44	RY(2)O3 s(16.91%)p4.29(72.59%)d0.62(10.50%)	0.000705979	1.005930296 Hartree
45	RY(3)O3 s(1.72%)p17.96(30.92%)d39.14(67.36%)	0.000413827	1.687121613 Hartree
46	RY(4)O3 s(34.88%)p0.92(32.02%)d0.95(33.10%)	0.000019613	1.719077065 Hartree
47	RY(5)O3 s(4.72%)p2.99(14.11%)d17.18(81.16%)	0.000009921	1.470361509 Hartree
48	RY(6)O3 s(2.48%)p10.47(25.93%)d28.92(71.60%)	0.000004917	1.555268552 Hartree
49	RY(7)O3 s(14.53%)p2.58(37.45%)d3.31(48.02%)	0.000000000	1.286132710 Hartree
50	RY(8)O3 s(9.70%)p1.58(15.30%)d7.73(75.00%)	0.000000170	1.887169568 Hartree
51	RY(9)O3 s(53.49%)p0.31(16.59%)d0.56(29.92%)	0.000000377	2.338759396 Hartree
52	RY(10)O3 s(18.90%)p0.44(8.35%)d3.85(72.75%)	0.000000006	1.929684204 Hartree
53	RY(1)H4 s(100.00%)	0.000732766	0.351929156 Hartree
54	RY(1)H5 s(100.00%)	0.001078345	0.369455050 Hartree
55	RY(1)H6 s(100.00%)	0.000956195	0.397966970 Hartree
56	RY(1)H7 s(100.00%)	0.000890410	0.394570613 Hartree
57	RY(1)H8 s(100.00%)	0.000297587	0.482248755 Hartree
58	RY(1)H9 s(100.00%)	0.000720931	0.474459639 Hartree
59	RY(1)H10 s(100.00%)	0.000621369	0.476479599 Hartree

Natural Bond Orbitals

Display Range		- / 59
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994335	-10.381203840 Hartree
2	CR(1)C2	2	1.999993850	-10.488442177 Hartree
3	CR(1)O3	3	1.999997551	-19.513016848 Hartree
4	LP(1)O3	4	1.993877417	-0.718784719 Hartree
5	BD(1)C1-C2	5, 6	1.994085934	-0.776293685 Hartree
6	BD(1)C1-H8	7, 8	1.957642469	-0.656062760 Hartree
7	BD(1)C1-H9	9, 10	1.985607210	-0.660863158 Hartree
8	BD(1)C1-H10	11, 12	1.984927771	-0.665802960 Hartree
9	BD(1)C2-O3	13, 14	1.995197283	-0.956942681 Hartree
10	BD(1)C2-H6	15, 16	1.985508515	-0.726752425 Hartree
11	BD(1)C2-H7	17, 18	1.991426706	-0.731096509 Hartree
12	BD(1)O3-H4	19, 20	1.996803088	-1.011310840 Hartree
13	BD(1)O3-H5	21, 22	1.997061568	-1.012004635 Hartree
14	BD*(1)C1-C2		0.003349549	0.190149132 Hartree
15	BD*(1)C1-H8		0.003420078	0.272814904 Hartree
16	BD*(1)C1-H9		0.005858885	0.283317188 Hartree
17	BD*(1)C1-H10		0.006171091	0.267122393 Hartree
18	BD*(1)C2-O3		0.048890273	-0.115166984 Hartree
19	BD*(1)C2-H6		0.010669680	0.263630421 Hartree
20	BD*(1)C2-H7		0.012303495	0.256216905 Hartree
21	BD*(1)O3-H4		0.004045436	0.146304015 Hartree
22	BD*(1)O3-H5		0.006237768	0.143157116 Hartree
23	RY(1)C1	23	0.002530146	0.605434193 Hartree
24	RY(2)C1	24	0.001397716	0.573883539 Hartree
25	RY(3)C1	25	0.000221503	0.789777614 Hartree
26	RY(4)C1	26	0.000058015	1.562185120 Hartree
27	RY(5)C1	27	0.000015122	1.645521754 Hartree
28	RY(6)C1	28	0.000009794	1.691355193 Hartree
29	RY(7)C1	29	0.000001384	1.924091472 Hartree
30	RY(8)C1	30	0.000000002	2.491118490 Hartree
31	RY(9)C1	31	0.000000000	2.220879064 Hartree
32	RY(10)C1	32	0.000000001	1.972575571 Hartree
33	RY(1)C2	33	0.001993029	0.876139573 Hartree
34	RY(2)C2	34	0.001178909	1.487360906 Hartree
35	RY(3)C2	35	0.000610761	0.857915894 Hartree
36	RY(4)C2	36	0.000438854	0.952468006 Hartree
37	RY(5)C2	37	0.000371354	1.553226937 Hartree
38	RY(6)C2	38	0.000107747	1.857978323 Hartree
39	RY(7)C2	39	0.000001653	1.413104874 Hartree
40	RY(8)C2	40	0.000000000	2.197794325 Hartree
41	RY(9)C2	41	0.000000011	1.903848206 Hartree
42	RY(10)C2	42	0.000000050	2.141664190 Hartree
43	RY(1)O3	43	0.001541585	0.985324201 Hartree
44	RY(2)O3	44	0.000705979	1.005930296 Hartree
45	RY(3)O3	45	0.000413827	1.687121613 Hartree
46	RY(4)O3	46	0.000019613	1.719077065 Hartree
47	RY(5)O3	47	0.000009921	1.470361509 Hartree
48	RY(6)O3	48	0.000004917	1.555268552 Hartree
49	RY(7)O3	49	0.000000000	1.286132710 Hartree
50	RY(8)O3	50	0.000000170	1.887169568 Hartree
51	RY(9)O3	51	0.000000377	2.338759396 Hartree
52	RY(10)O3	52	0.000000006	1.929684204 Hartree
53	RY(1)H4	53	0.000732766	0.351929156 Hartree
54	RY(1)H5	54	0.001078345	0.369455050 Hartree
55	RY(1)H6	55	0.000956195	0.397966970 Hartree
56	RY(1)H7	56	0.000890410	0.394570613 Hartree
57	RY(1)H8	57	0.000297587	0.482248755 Hartree
58	RY(1)H9	58	0.000720931	0.474459639 Hartree
59	RY(1)H10	59	0.000621369	0.476479599 Hartree

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