WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H6O
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-155.025044226 Hartree
Dipole Moment	1.2738 Debye
Server	batch (114132)
CPU time	17.1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.191808
2	O	-0.443121
3	C	-0.191808
4	H	0.158088
5	H	0.127640
6	H	0.127640
7	H	0.158088
8	H	0.127640
9	H	0.127640

Molecular Orbitals

Display Range		- / 57
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-19.14478 Hartree
2	B2	2	-10.22426 Hartree
3	A1	2	-10.22425 Hartree
4	A1	2	-1.02777 Hartree
5	B2	2	-0.71815 Hartree
6	A1	2	-0.63544 Hartree
7	B2	2	-0.47389 Hartree
8	A1	2	-0.46760 Hartree
9	B1	2	-0.46600 Hartree
10	A2	2	-0.39334 Hartree
11	B2	2	-0.37522 Hartree
12	A1	2	-0.31475 Hartree
13	B1	2	-0.25180 Hartree
14	A1	0	0.09238 Hartree
15	A1	0	0.14140 Hartree
16	B2	0	0.14867 Hartree
17	A1	0	0.15187 Hartree
18	B1	0	0.16681 Hartree
19	B2	0	0.18475 Hartree
20	A2	0	0.18760 Hartree
21	B2	0	0.24574 Hartree
22	A1	0	0.52786 Hartree
23	B2	0	0.52908 Hartree
24	A1	0	0.54523 Hartree
25	B1	0	0.56736 Hartree
26	A2	0	0.58786 Hartree
27	B2	0	0.72901 Hartree
28	B1	0	0.82650 Hartree
29	A1	0	0.84021 Hartree
30	A1	0	0.85436 Hartree
31	B2	0	0.85843 Hartree
32	A2	0	0.88605 Hartree
33	A1	0	0.93457 Hartree
34	B2	0	0.95633 Hartree
35	A1	0	1.05201 Hartree
36	B1	0	1.08108 Hartree
37	B2	0	1.12112 Hartree
38	B2	0	1.42236 Hartree
39	A1	0	1.42266 Hartree
40	A2	0	1.49162 Hartree
41	B1	0	1.49828 Hartree
42	A1	0	1.63363 Hartree
43	B2	0	1.89780 Hartree
44	A1	0	2.05257 Hartree
45	A2	0	2.06367 Hartree
46	B2	0	2.07075 Hartree
47	A1	0	2.15835 Hartree
48	B1	0	2.17200 Hartree
49	B2	0	2.22379 Hartree
50	B1	0	2.31573 Hartree
51	A2	0	2.50513 Hartree
52	A1	0	2.53952 Hartree
53	A1	0	2.70232 Hartree
54	B2	0	2.90242 Hartree
55	A1	0	3.87614 Hartree
56	B2	0	4.20817 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	-0.30801
2	O	-0.56857
3	C	-0.30801
4	H	0.21959
5	H	0.18635
6	H	0.18635
7	H	0.21959
8	H	0.18635
9	H	0.18635

Natural Atomic Orbitals

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996965	-10.224233709 Hartree
2	C1 Val(2s)	1.098127543	-0.203676007 Hartree
3	C1 Ryd(3s)	0.001569598	1.152308375 Hartree
4	C1 Ryd(4s)	0.000038959	4.203301857 Hartree
5	C1 Val(2p)	1.210937262	-0.084028537 Hartree
6	C1 Ryd(3p)	0.000182487	0.603987085 Hartree
7	C1 Val(2p)	0.898141429	-0.054044682 Hartree
8	C1 Ryd(3p)	0.002160348	0.638992514 Hartree
9	C1 Val(2p)	1.086561763	-0.066947275 Hartree
10	C1 Ryd(3p)	0.003123021	0.600729343 Hartree
11	C1 Ryd(3d)	0.000831082	1.813941913 Hartree
12	C1 Ryd(3d)	0.002054016	2.157475919 Hartree
13	C1 Ryd(3d)	0.002132852	2.239559474 Hartree
14	C1 Ryd(3d)	0.001761257	2.189700328 Hartree
15	C1 Ryd(3d)	0.000394268	1.857576213 Hartree
16	O2 Cor(1s)	1.999998831	-19.144750870 Hartree
17	O2 Val(2s)	1.624214123	-0.689616754 Hartree
18	O2 Ryd(3s)	0.001226402	1.638116459 Hartree
19	O2 Ryd(4s)	0.000038729	3.765135368 Hartree
20	O2 Val(2p)	1.915112248	-0.275531525 Hartree
21	O2 Ryd(3p)	0.002913725	1.091371975 Hartree
22	O2 Val(2p)	1.333006443	-0.240469418 Hartree
23	O2 Ryd(3p)	0.001491147	1.312117660 Hartree
24	O2 Val(2p)	1.680704482	-0.284069220 Hartree
25	O2 Ryd(3p)	0.001631775	1.092587046 Hartree
26	O2 Ryd(3d)	0.000070994	1.985531452 Hartree
27	O2 Ryd(3d)	0.002024890	1.903380890 Hartree
28	O2 Ryd(3d)	0.002748694	2.538589129 Hartree
29	O2 Ryd(3d)	0.001099024	2.254989973 Hartree
30	O2 Ryd(3d)	0.002284899	1.977103424 Hartree
31	C3 Cor(1s)	1.999996965	-10.224233709 Hartree
32	C3 Val(2s)	1.098127543	-0.203676007 Hartree
33	C3 Ryd(3s)	0.001569598	1.152308375 Hartree
34	C3 Ryd(4s)	0.000038959	4.203301857 Hartree
35	C3 Val(2p)	1.210937262	-0.084028537 Hartree
36	C3 Ryd(3p)	0.000182487	0.603987085 Hartree
37	C3 Val(2p)	0.898141429	-0.054044682 Hartree
38	C3 Ryd(3p)	0.002160348	0.638992514 Hartree
39	C3 Val(2p)	1.086561763	-0.066947275 Hartree
40	C3 Ryd(3p)	0.003123021	0.600729343 Hartree
41	C3 Ryd(3d)	0.000831082	1.813941913 Hartree
42	C3 Ryd(3d)	0.002054016	2.157475919 Hartree
43	C3 Ryd(3d)	0.002132852	2.239559474 Hartree
44	C3 Ryd(3d)	0.001761257	2.189700328 Hartree
45	C3 Ryd(3d)	0.000394268	1.857576213 Hartree
46	H4 Val(1s)	0.779830348	0.098102370 Hartree
47	H4 Ryd(2s)	0.000582649	0.621857000 Hartree
48	H5 Val(1s)	0.811492479	0.071390479 Hartree
49	H5 Ryd(2s)	0.002152997	0.657312006 Hartree
50	H6 Val(1s)	0.811492479	0.071390479 Hartree
51	H6 Ryd(2s)	0.002152997	0.657312006 Hartree
52	H7 Val(1s)	0.779830348	0.098102370 Hartree
53	H7 Ryd(2s)	0.000582649	0.621857000 Hartree
54	H8 Val(1s)	0.811492479	0.071390479 Hartree
55	H8 Ryd(2s)	0.002152997	0.657312006 Hartree
56	H9 Val(1s)	0.811492479	0.071390479 Hartree
57	H9 Ryd(2s)	0.002152997	0.657312006 Hartree

Natural Hybrid Orbitals

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996965	-10.224233709 Hartree
2	CR(1)O2 s(100.00%)	1.999998831	-19.144750870 Hartree
3	CR(1)C3 s(100.00%)	1.999996965	-10.224233709 Hartree
4	LP(1)O2 s(45.29%)p1.21(54.63%)d0.00(0.08%)	1.967261324	-0.478582767 Hartree
5	LP(2)O2 s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.917255483	-0.276793606 Hartree
6	BD(1)C1(O2) 1s(21.62%)p3.61(78.16%)d0.01(0.22%)	0.660639393	-0.016502872 Hartree
7	BD(1)O2(C1) 2s(27.35%)p2.65(72.49%)d0.01(0.16%)	1.339257569	-0.364666355 Hartree
8	BD(1)C1(H7) 1s(25.95%)p2.85(73.95%)d0.00(0.10%)	1.220826918	-0.115047155 Hartree
9	BD(1)H7(C1) 7s(100.00%)	0.779829308	0.098771523 Hartree
10	BD(1)C1(H8) 1s(26.26%)p2.80(73.64%)d0.00(0.10%)	1.210331551	-0.122368488 Hartree
11	BD(1)H8(C1) 8s(100.00%)	0.811463587	0.074749602 Hartree
12	BD(1)C1(H9) 1s(26.26%)p2.80(73.64%)d0.00(0.10%)	1.210331551	-0.122368488 Hartree
13	BD(1)H9(C1) 9s(100.00%)	0.811463587	0.074749602 Hartree
14	BD(1)O2(C3) 2s(27.35%)p2.65(72.49%)d0.01(0.16%)	1.339257569	-0.364666355 Hartree
15	BD(1)C3(O2) 3s(21.62%)p3.61(78.16%)d0.01(0.22%)	0.660639393	-0.016502872 Hartree
16	BD(1)C3(H4) 3s(25.95%)p2.85(73.95%)d0.00(0.10%)	1.220826918	-0.115047155 Hartree
17	BD(1)H4(C3) 4s(100.00%)	0.779829308	0.098771523 Hartree
18	BD(1)C3(H5) 3s(26.26%)p2.80(73.64%)d0.00(0.10%)	1.210331551	-0.122368488 Hartree
19	BD(1)H5(C3) 5s(100.00%)	0.811463587	0.074749602 Hartree
20	BD(1)C3(H6) 3s(26.26%)p2.80(73.64%)d0.00(0.10%)	1.210331551	-0.122368488 Hartree
21	BD(1)H6(C3) 6s(100.00%)	0.811463587	0.074749602 Hartree
22	RY(1)C1 s(21.56%)p2.13(45.93%)d1.51(32.51%)	0.002441208	1.261194631 Hartree
23	RY(2)C1 s(2.40%)p40.13(96.16%)d0.60(1.45%)	0.001573948	0.711705550 Hartree
24	RY(3)C1 s(0.00%)p1.00(0.10%)d99.99(99.90%)	0.001490810	2.038363921 Hartree
25	RY(4)C1 s(15.06%)p1.14(17.14%)d4.50(67.80%)	0.000180903	1.653356311 Hartree
26	RY(5)C1 s(0.00%)p1.00(96.21%)d0.04(3.79%)	0.000170654	0.610439624 Hartree
27	RY(6)C1 s(20.28%)p0.36(7.22%)d3.57(72.50%)	0.000028894	1.970033201 Hartree
28	RY(7)C1 s(0.00%)p1.00(3.82%)d25.16(96.18%)	0.000000000	1.920802304 Hartree
29	RY(8)C1 s(47.98%)p0.62(29.66%)d0.47(22.36%)	0.000000051	1.287969843 Hartree
30	RY(9)C1 s(18.48%)p0.10(1.92%)d4.31(79.60%)	0.000000001	2.355706217 Hartree
31	RY(10)C1 s(74.16%)p0.03(2.46%)d0.32(23.38%)	0.000000004	3.615591921 Hartree
32	RY(1)O2 s(0.00%)p1.00(97.49%)d0.03(2.51%)	0.002795380	1.083018117 Hartree
33	RY(2)O2 s(28.33%)p2.14(60.66%)d0.39(11.01%)	0.002102991	1.094112537 Hartree
34	RY(3)O2 s(0.00%)p1.00(68.39%)d0.46(31.61%)	0.000403125	1.938705598 Hartree
35	RY(4)O2 s(68.10%)p0.38(26.03%)d0.09(5.87%)	0.000160244	2.015397958 Hartree
36	RY(5)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000070994	1.985531452 Hartree
37	RY(6)O2 s(0.00%)p1.00(31.81%)d2.14(68.19%)	0.000002728	1.906260322 Hartree
38	RY(7)O2 s(78.84%)p0.00(0.33%)d0.26(20.84%)	0.000000000	3.226533916 Hartree
39	RY(8)O2 s(0.00%)p1.00(2.62%)d37.23(97.38%)	0.000000000	1.912996829 Hartree
40	RY(9)O2 s(11.14%)p0.38(4.22%)d7.60(84.64%)	0.000000051	2.177106541 Hartree
41	RY(10)O2 s(13.61%)p0.66(8.95%)d5.69(77.44%)	0.000000117	2.214282270 Hartree
42	RY(1)C3 s(21.56%)p2.13(45.93%)d1.51(32.51%)	0.002441208	1.261194631 Hartree
43	RY(2)C3 s(2.40%)p40.13(96.16%)d0.60(1.45%)	0.001573948	0.711705550 Hartree
44	RY(3)C3 s(0.00%)p1.00(0.10%)d99.99(99.90%)	0.001490810	2.038363921 Hartree
45	RY(4)C3 s(15.06%)p1.14(17.14%)d4.50(67.80%)	0.000180903	1.653356311 Hartree
46	RY(5)C3 s(0.00%)p1.00(96.21%)d0.04(3.79%)	0.000170654	0.610439624 Hartree
47	RY(6)C3 s(20.28%)p0.36(7.22%)d3.57(72.50%)	0.000028894	1.970033201 Hartree
48	RY(7)C3 s(0.00%)p1.00(3.82%)d25.16(96.18%)	0.000000000	1.920802304 Hartree
49	RY(8)C3 s(47.98%)p0.62(29.66%)d0.47(22.36%)	0.000000051	1.287969790 Hartree
50	RY(9)C3 s(18.48%)p0.10(1.92%)d4.31(79.60%)	0.000000001	2.355707965 Hartree
51	RY(10)C3 s(74.16%)p0.03(2.46%)d0.32(23.38%)	0.000000004	3.615590225 Hartree
52	RY(1)H4 s(100.00%)	0.000583689	0.621187846 Hartree
53	RY(1)H5 s(100.00%)	0.002181888	0.653952883 Hartree
54	RY(1)H6 s(100.00%)	0.002181888	0.653952883 Hartree
55	RY(1)H7 s(100.00%)	0.000583689	0.621187846 Hartree
56	RY(1)H8 s(100.00%)	0.002181888	0.653952883 Hartree
57	RY(1)H9 s(100.00%)	0.002181888	0.653952883 Hartree

Natural Bond Orbitals

Display Range		- / 57
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	5	1.999996965	-10.224233709 Hartree
2	CR(1)O2	6	1.999998831	-19.144750870 Hartree
3	CR(1)C3	7	1.999996965	-10.224233709 Hartree
4	LP(1)O2	8	1.967261324	-0.478582767 Hartree
5	LP(2)O2	9	1.917255483	-0.276793606 Hartree
6	BD(1)C1-O2	10, 11	1.993541491	-0.705224408 Hartree
7	BD(1)C1-H7	12, 13	1.991680964	-0.482955908 Hartree
8	BD(1)C1-H8	14, 15	1.997212655	-0.483615441 Hartree
9	BD(1)C1-H9	16, 17	1.997212655	-0.483615441 Hartree
10	BD(1)O2-C3	18, 19	1.993541491	-0.705224408 Hartree
11	BD(1)C3-H4	20, 21	1.991680964	-0.482955908 Hartree
12	BD(1)C3-H5	22, 23	1.997212655	-0.483615441 Hartree
13	BD(1)C3-H6	24, 25	1.997212655	-0.483615441 Hartree
14	BD*(1)C1-O2		0.006355471	0.324055182 Hartree
15	BD*(1)C1-H7		0.008975262	0.466680276 Hartree
16	BD*(1)C1-H8		0.024582484	0.435996556 Hartree
17	BD*(1)C1-H9		0.024582484	0.435996556 Hartree
18	BD*(1)O2-C3		0.006355471	0.324055182 Hartree
19	BD*(1)C3-H4		0.008975262	0.466680276 Hartree
20	BD*(1)C3-H5		0.024582484	0.435996556 Hartree
21	BD*(1)C3-H6		0.024582484	0.435996556 Hartree
22	RY(1)C1	26	0.002441208	1.261194631 Hartree
23	RY(2)C1	27	0.001573948	0.711705550 Hartree
24	RY(3)C1	28	0.001490810	2.038363921 Hartree
25	RY(4)C1	29	0.000180903	1.653356311 Hartree
26	RY(5)C1	30	0.000170654	0.610439624 Hartree
27	RY(6)C1	31	0.000028894	1.970033201 Hartree
28	RY(7)C1	32	0.000000000	1.920802304 Hartree
29	RY(8)C1	33	0.000000051	1.287969843 Hartree
30	RY(9)C1	34	0.000000001	2.355706217 Hartree
31	RY(10)C1	35	0.000000004	3.615591921 Hartree
32	RY(1)O2	36	0.002795380	1.083018117 Hartree
33	RY(2)O2	37	0.002102991	1.094112537 Hartree
34	RY(3)O2	38	0.000403125	1.938705598 Hartree
35	RY(4)O2	39	0.000160244	2.015397958 Hartree
36	RY(5)O2	40	0.000070994	1.985531452 Hartree
37	RY(6)O2	41	0.000002728	1.906260322 Hartree
38	RY(7)O2	42	0.000000000	3.226533916 Hartree
39	RY(8)O2	43	0.000000000	1.912996829 Hartree
40	RY(9)O2	44	0.000000051	2.177106541 Hartree
41	RY(10)O2	45	0.000000117	2.214282270 Hartree
42	RY(1)C3	46	0.002441208	1.261194631 Hartree
43	RY(2)C3	47	0.001573948	0.711705550 Hartree
44	RY(3)C3	48	0.001490810	2.038363921 Hartree
45	RY(4)C3	49	0.000180903	1.653356311 Hartree
46	RY(5)C3	50	0.000170654	0.610439624 Hartree
47	RY(6)C3	51	0.000028894	1.970033201 Hartree
48	RY(7)C3	52	0.000000000	1.920802304 Hartree
49	RY(8)C3	53	0.000000051	1.287969790 Hartree
50	RY(9)C3	54	0.000000001	2.355707965 Hartree
51	RY(10)C3	55	0.000000004	3.615590225 Hartree
52	RY(1)H4	56	0.000583689	0.621187846 Hartree
53	RY(1)H5	57	0.002181888	0.653952883 Hartree
54	RY(1)H6	58	0.002181888	0.653952883 Hartree
55	RY(1)H7	59	0.000583689	0.621187846 Hartree
56	RY(1)H8	60	0.002181888	0.653952883 Hartree
57	RY(1)H9	61	0.002181888	0.653952883 Hartree

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