WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C2H6O
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-155.025051461 Hartree
Dipole Moment	1.2738 Debye
Server	batch (498882)
CPU time	5.2 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 57
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-19.14479 Hartree
2	B2	2	-10.22426 Hartree
3	A1	2	-10.22425 Hartree
4	A1	2	-1.02779 Hartree
5	B2	2	-0.71815 Hartree
6	A1	2	-0.63545 Hartree
7	B2	2	-0.47389 Hartree
8	A1	2	-0.46761 Hartree
9	B1	2	-0.46600 Hartree
10	A2	2	-0.39333 Hartree
11	B2	2	-0.37522 Hartree
12	A1	2	-0.31476 Hartree
13	B1	2	-0.25180 Hartree
14	A1	0	0.09238 Hartree
15	A1	0	0.14140 Hartree
16	B2	0	0.14868 Hartree
17	A1	0	0.15186 Hartree
18	B1	0	0.16680 Hartree
19	B2	0	0.18476 Hartree
20	A2	0	0.18761 Hartree
21	B2	0	0.24574 Hartree
22	A1	0	0.52787 Hartree
23	B2	0	0.52907 Hartree
24	A1	0	0.54524 Hartree
25	B1	0	0.56736 Hartree
26	A2	0	0.58785 Hartree
27	B2	0	0.72903 Hartree
28	B1	0	0.82650 Hartree
29	A1	0	0.84020 Hartree
30	A1	0	0.85436 Hartree
31	B2	0	0.85842 Hartree
32	A2	0	0.88605 Hartree
33	A1	0	0.93456 Hartree
34	B2	0	0.95635 Hartree
35	A1	0	1.05202 Hartree
36	B1	0	1.08106 Hartree
37	B2	0	1.12113 Hartree
38	B2	0	1.42244 Hartree
39	A1	0	1.42264 Hartree
40	A2	0	1.49162 Hartree
41	B1	0	1.49826 Hartree
42	A1	0	1.63361 Hartree
43	B2	0	1.89779 Hartree
44	A1	0	2.05259 Hartree
45	A2	0	2.06369 Hartree
46	B2	0	2.07076 Hartree
47	A1	0	2.15834 Hartree
48	B1	0	2.17200 Hartree
49	B2	0	2.22380 Hartree
50	B1	0	2.31577 Hartree
51	A2	0	2.50510 Hartree
52	A1	0	2.53959 Hartree
53	A1	0	2.70226 Hartree
54	B2	0	2.90245 Hartree
55	A1	0	3.87614 Hartree
56	B2	0	4.20816 Hartree
57	A1	0	4.27255 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.30970
2	O	-0.56149
3	C	-0.30970
4	H	0.21875
5	H	0.18585
6	H	0.18585
7	H	0.21875
8	H	0.18585
9	H	0.18585

Natural Atomic Orbitals

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999467430	-10.114713934 Hartree
2	C1 Val(2S)	1.094551798	-0.263559771 Hartree
3	C1 Ryd(3S)	0.001768285	1.144556333 Hartree
4	C1 Ryd(4S)	0.000037447	4.179374776 Hartree
5	C1 Val(2p)	1.212306780	-0.083939108 Hartree
6	C1 Ryd(3p)	0.000187870	0.601090792 Hartree
7	C1 Val(2p)	0.899953622	-0.065761974 Hartree
8	C1 Ryd(3p)	0.002234983	0.631376696 Hartree
9	C1 Val(2p)	1.088727303	-0.073301146 Hartree
10	C1 Ryd(3p)	0.003504163	0.594887107 Hartree
11	C1 Ryd(3d)	0.001058538	1.797790846 Hartree
12	C1 Ryd(3d)	0.001668440	2.171074313 Hartree
13	C1 Ryd(3d)	0.002028846	2.231728183 Hartree
14	C1 Ryd(3d)	0.001606482	2.191366036 Hartree
15	C1 Ryd(3d)	0.000599568	1.861983005 Hartree
16	O2 Cor(1S)	1.999812641	-18.946425529 Hartree
17	O2 Val(2S)	1.621278629	-0.846164705 Hartree
18	O2 Ryd(3S)	0.001216845	1.518222329 Hartree
19	O2 Ryd(4S)	0.000012909	3.762919161 Hartree
20	O2 Val(2p)	1.915077260	-0.275456424 Hartree
21	O2 Ryd(3p)	0.002920631	1.080969114 Hartree
22	O2 Val(2p)	1.331672713	-0.256477022 Hartree
23	O2 Ryd(3p)	0.001117232	1.285153873 Hartree
24	O2 Val(2p)	1.681273741	-0.291600907 Hartree
25	O2 Ryd(3p)	0.001522806	1.074188637 Hartree
26	O2 Ryd(3d)	0.000130275	2.011526280 Hartree
27	O2 Ryd(3d)	0.001724097	1.926790093 Hartree
28	O2 Ryd(3d)	0.001319681	2.648754007 Hartree
29	O2 Ryd(3d)	0.000476625	2.401115687 Hartree
30	O2 Ryd(3d)	0.001932541	2.010137683 Hartree
31	C3 Cor(1S)	1.999467430	-10.114713934 Hartree
32	C3 Val(2S)	1.094551798	-0.263559771 Hartree
33	C3 Ryd(3S)	0.001768285	1.144556333 Hartree
34	C3 Ryd(4S)	0.000037447	4.179374776 Hartree
35	C3 Val(2p)	1.212306780	-0.083939108 Hartree
36	C3 Ryd(3p)	0.000187870	0.601090792 Hartree
37	C3 Val(2p)	0.899953622	-0.065761974 Hartree
38	C3 Ryd(3p)	0.002234983	0.631376696 Hartree
39	C3 Val(2p)	1.088727303	-0.073301146 Hartree
40	C3 Ryd(3p)	0.003504163	0.594887107 Hartree
41	C3 Ryd(3d)	0.001058538	1.797790846 Hartree
42	C3 Ryd(3d)	0.001668440	2.171074313 Hartree
43	C3 Ryd(3d)	0.002028846	2.231728183 Hartree
44	C3 Ryd(3d)	0.001606482	2.191366036 Hartree
45	C3 Ryd(3d)	0.000599568	1.861983005 Hartree
46	H4 Val(1S)	0.780603388	0.084890902 Hartree
47	H4 Ryd(2S)	0.000642419	0.612915505 Hartree
48	H5 Val(1S)	0.812000353	0.058461399 Hartree
49	H5 Ryd(2S)	0.002153809	0.646886970 Hartree
50	H6 Val(1S)	0.812000353	0.058461399 Hartree
51	H6 Ryd(2S)	0.002153809	0.646886970 Hartree
52	H7 Val(1S)	0.780603388	0.084890902 Hartree
53	H7 Ryd(2S)	0.000642419	0.612915505 Hartree
54	H8 Val(1S)	0.812000353	0.058461399 Hartree
55	H8 Ryd(2S)	0.002153809	0.646886970 Hartree
56	H9 Val(1S)	0.812000353	0.058461399 Hartree
57	H9 Ryd(2S)	0.002153809	0.646886970 Hartree

Natural Hybrid Orbitals

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(O2) 1s(22.08%)p3.52(77.67%)d0.01(0.25%)	0.664053210	-0.051635117 Hartree
2	BD(1)O2(C1) 2s(27.64%)p2.62(72.28%)d0.00(0.08%)	1.336155877	-0.417919730 Hartree
3	BD(1)C1(H7) 1s(25.92%)p2.86(74.01%)d0.00(0.07%)	1.220142694	-0.129496712 Hartree
4	BD(1)H7(C1) 7s(100.00%)	0.780602339	0.085559048 Hartree
5	BD(1)C1(H8) 1s(26.05%)p2.84(73.88%)d0.00(0.08%)	1.209702033	-0.136879798 Hartree
6	BD(1)H8(C1) 8s(100.00%)	0.811972721	0.061721248 Hartree
7	BD(1)C1(H9) 1s(26.05%)p2.84(73.88%)d0.00(0.08%)	1.209702033	-0.136879798 Hartree
8	BD(1)H9(C1) 9s(100.00%)	0.811972721	0.061721248 Hartree
9	BD(1)O2(C3) 2s(27.64%)p2.62(72.28%)d0.00(0.08%)	1.336155877	-0.417919730 Hartree
10	BD(1)C3(O2) 3s(22.08%)p3.52(77.67%)d0.01(0.25%)	0.664053210	-0.051635117 Hartree
11	BD(1)C3(H4) 3s(25.92%)p2.86(74.01%)d0.00(0.07%)	1.220142694	-0.129496712 Hartree
12	BD(1)H4(C3) 4s(100.00%)	0.780602339	0.085559048 Hartree
13	BD(1)C3(H5) 3s(26.05%)p2.84(73.88%)d0.00(0.08%)	1.209702033	-0.136879798 Hartree
14	BD(1)H5(C3) 5s(100.00%)	0.811972721	0.061721248 Hartree
15	BD(1)C3(H6) 3s(26.05%)p2.84(73.88%)d0.00(0.08%)	1.209702033	-0.136879798 Hartree
16	BD(1)H6(C3) 6s(100.00%)	0.811972721	0.061721248 Hartree
17	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999463642	-10.114552516 Hartree
18	CR(1)O2 s(100.00%)	1.999812606	-18.946858319 Hartree
19	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999463642	-10.114552516 Hartree
20	LP(1)O2 s(44.72%)p1.23(55.21%)d0.00(0.07%)	1.966789064	-0.551208947 Hartree
21	LP(2)O2 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.916844667	-0.276312073 Hartree
22	RY*(1)C1 s(19.67%)p2.15(42.31%)d1.93(38.02%)	0.002660880	1.299713422 Hartree
23	RY*(2)C1 s(1.72%)p56.34(96.74%)d0.90(1.55%)	0.001749048	0.680299409 Hartree
24	RY*(3)C1 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.001741242	2.008375667 Hartree
25	RY*(4)C1 s(19.02%)p1.10(20.89%)d3.16(60.09%)	0.000287382	1.582524221 Hartree
26	RY*(5)C1 s(0.00%)p1.00(93.06%)d0.07(6.94%)	0.000173772	0.645104701 Hartree
27	RY*(6)C1 s(96.99%)p0.02(1.77%)d0.01(1.25%)	0.000000636	4.091498695 Hartree
28	RY*(7)C1 s(0.00%)p1.00(6.95%)d13.39(93.05%)	0.000000000	1.911219460 Hartree
29	RY*(8)C1 s(0.17%)p5.79(0.96%)d99.99(98.88%)	0.000007898	2.063266017 Hartree
30	RY*(9)C1 s(0.19%)p2.95(0.57%)d99.99(99.23%)	0.000008449	2.154295579 Hartree
31	RY*(10)C1 s(62.15%)p0.60(37.23%)d0.01(0.62%)	0.000008634	0.937098923 Hartree
32	RY*(1)O2 s(0.00%)p1.00(96.86%)d0.03(3.14%)	0.002877322	1.084476099 Hartree
33	RY*(2)O2 s(32.19%)p1.76(56.63%)d0.35(11.18%)	0.002144098	1.116690613 Hartree
34	RY*(3)O2 s(0.00%)p1.00(68.32%)d0.46(31.68%)	0.000303856	1.848270490 Hartree
35	RY*(4)O2 s(65.62%)p0.52(33.88%)d0.01(0.50%)	0.000209998	1.560947263 Hartree
36	RY*(5)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000130275	2.011526280 Hartree
37	RY*(6)O2 s(0.00%)p1.00(31.77%)d2.15(68.23%)	0.000058708	2.079636110 Hartree
38	RY*(7)O2 s(0.00%)p1.00(3.22%)d30.02(96.78%)	0.000000000	1.924138756 Hartree
39	RY*(8)O2 s(99.34%)p0.01(0.62%)d0.00(0.04%)	0.000000073	3.806798067 Hartree
40	RY*(9)O2 s(0.86%)p6.91(5.92%)d99.99(93.22%)	0.000005008	2.303533784 Hartree
41	RY*(10)O2 s(2.00%)p1.55(3.09%)d47.57(94.92%)	0.000001196	1.977853615 Hartree
42	RY*(1)C3 s(19.67%)p2.15(42.31%)d1.93(38.02%)	0.002660880	1.299713422 Hartree
43	RY*(2)C3 s(1.72%)p56.34(96.74%)d0.90(1.55%)	0.001749048	0.680299409 Hartree
44	RY*(3)C3 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.001741242	2.008375667 Hartree
45	RY*(4)C3 s(19.02%)p1.10(20.89%)d3.16(60.09%)	0.000287382	1.582524221 Hartree
46	RY*(5)C3 s(0.00%)p1.00(93.06%)d0.07(6.94%)	0.000173772	0.645104701 Hartree
47	RY*(6)C3 s(96.99%)p0.02(1.77%)d0.01(1.25%)	0.000000636	4.091498695 Hartree
48	RY*(7)C3 s(0.00%)p1.00(6.95%)d13.39(93.05%)	-0.000000000	1.911219460 Hartree
49	RY*(8)C3 s(0.17%)p5.79(0.96%)d99.99(98.88%)	0.000007898	2.063266017 Hartree
50	RY*(9)C3 s(0.19%)p2.95(0.57%)d99.99(99.23%)	0.000008449	2.154295579 Hartree
51	RY*(10)C3 s(62.15%)p0.60(37.23%)d0.01(0.62%)	0.000008634	0.937098923 Hartree
52	RY*(1)H4 s(100.00%)	0.000643469	0.612247360 Hartree
53	RY*(1)H5 s(100.00%)	0.002181442	0.643627121 Hartree
54	RY*(1)H6 s(100.00%)	0.002181442	0.643627121 Hartree
55	RY*(1)H7 s(100.00%)	0.000643469	0.612247360 Hartree
56	RY*(1)H8 s(100.00%)	0.002181442	0.643627121 Hartree
57	RY*(1)H9 s(100.00%)	0.002181442	0.643627121 Hartree

Natural Bond Orbitals

Display Range		- / 57
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-O2	1, 2	1.993534714	-0.792712103 Hartree
2	BD(1)C1-H7	3, 4	1.991689233	-0.509776459 Hartree
3	BD(1)C1-H8	5, 6	1.997110786	-0.510151632 Hartree
4	BD(1)C1-H9	7, 8	1.997110787	-0.510151632 Hartree
5	BD(1)O2-C3	9, 10	1.993534715	-0.792712103 Hartree
6	BD(1)C3-H4	11, 12	1.991689233	-0.509776459 Hartree
7	BD(1)C3-H5	13, 14	1.997110786	-0.510151632 Hartree
8	BD(1)C3-H6	15, 16	1.997110787	-0.510151632 Hartree
9	CR(1)C1	17	1.999463642	-10.114552516 Hartree
10	CR(1)O2	18	1.999812606	-18.946858319 Hartree
11	CR(1)C3	19	1.999463642	-10.114552516 Hartree
12	LP(1)O2	20	1.966789063	-0.551208947 Hartree
13	LP(2)O2	21	1.916844667	-0.276312073 Hartree
14	RY*(1)C1	22	0.002660880	1.299713422 Hartree
15	RY*(2)C1	23	0.001749048	0.680299409 Hartree
16	RY*(3)C1	24	0.001741242	2.008375667 Hartree
17	RY*(4)C1	25	0.000287382	1.582524221 Hartree
18	RY*(5)C1	26	0.000173772	0.645104701 Hartree
19	RY*(6)C1	27	0.000000636	4.091498695 Hartree
20	RY*(7)C1	28	0.000000000	1.911219460 Hartree
21	RY*(8)C1	29	0.000007898	2.063266017 Hartree
22	RY*(9)C1	30	0.000008449	2.154295579 Hartree
23	RY*(10)C1	31	0.000008634	0.937098923 Hartree
24	RY*(1)O2	32	0.002877322	1.084476099 Hartree
25	RY*(2)O2	33	0.002144098	1.116690613 Hartree
26	RY*(3)O2	34	0.000303856	1.848270490 Hartree
27	RY*(4)O2	35	0.000209998	1.560947263 Hartree
28	RY*(5)O2	36	0.000130275	2.011526280 Hartree
29	RY*(6)O2	37	0.000058708	2.079636110 Hartree
30	RY*(7)O2	38	0.000000000	1.924138756 Hartree
31	RY*(8)O2	39	0.000000073	3.806798067 Hartree
32	RY*(9)O2	40	0.000005008	2.303533784 Hartree
33	RY*(10)O2	41	0.000001196	1.977853615 Hartree
34	RY*(1)C3	42	0.002660880	1.299713422 Hartree
35	RY*(2)C3	43	0.001749048	0.680299409 Hartree
36	RY*(3)C3	44	0.001741242	2.008375667 Hartree
37	RY*(4)C3	45	0.000287382	1.582524221 Hartree
38	RY*(5)C3	46	0.000173772	0.645104701 Hartree
39	RY*(6)C3	47	0.000000636	4.091498695 Hartree
40	RY*(7)C3	48	-0.000000000	1.911219460 Hartree
41	RY*(8)C3	49	0.000007898	2.063266017 Hartree
42	RY*(9)C3	50	0.000008449	2.154295579 Hartree
43	RY*(10)C3	51	0.000008634	0.937098923 Hartree
44	RY*(1)H4	52	0.000643469	0.612247360 Hartree
45	RY*(1)H5	53	0.002181442	0.643627121 Hartree
46	RY*(1)H6	54	0.002181442	0.643627121 Hartree
47	RY*(1)H7	55	0.000643469	0.612247360 Hartree
48	RY*(1)H8	56	0.002181442	0.643627121 Hartree
49	RY*(1)H9	57	0.002181442	0.643627121 Hartree
50	BD*(1)C1-O2		0.006674373	0.323157256 Hartree
51	BD*(1)C1-H7		0.009055800	0.465838794 Hartree
52	BD*(1)C1-H8		0.024563967	0.434993083 Hartree
53	BD*(1)C1-H9		0.024563967	0.434993083 Hartree
54	BD*(1)O2-C3		0.006674373	0.323157256 Hartree
55	BD*(1)C3-H4		0.009055800	0.465838794 Hartree
56	BD*(1)C3-H5		0.024563967	0.434993083 Hartree
57	BD*(1)C3-H6		0.024563967	0.434993083 Hartree

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