WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H6O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-155.033805303 Hartree
Dipole Moment	1.5624 Debye
Server	batch (114134)
CPU time	18.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.441617
2	C	-0.025930
3	O	-0.613154
4	H	0.389402
5	H	0.117969
6	H	0.117969
7	H	0.139681
8	H	0.157840
9	H	0.157840

Molecular Orbitals

Display Range		- / 57
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.13708 Hartree
2	-	2	-10.22827 Hartree
3	-	2	-10.17167 Hartree
4	-	2	-1.00875 Hartree
5	-	2	-0.74326 Hartree
6	-	2	-0.60562 Hartree
7	-	2	-0.51033 Hartree
8	-	2	-0.45899 Hartree
9	-	2	-0.39452 Hartree
10	-	2	-0.37881 Hartree
11	-	2	-0.36053 Hartree
12	-	2	-0.32533 Hartree
13	-	2	-0.26157 Hartree
14	-	0	0.07662 Hartree
15	-	0	0.11919 Hartree
16	-	0	0.15740 Hartree
17	-	0	0.16217 Hartree
18	-	0	0.17564 Hartree
19	-	0	0.19931 Hartree
20	-	0	0.21387 Hartree
21	-	0	0.24014 Hartree
22	-	0	0.52859 Hartree
23	-	0	0.55880 Hartree
24	-	0	0.56206 Hartree
25	-	0	0.58428 Hartree
26	-	0	0.67010 Hartree
27	-	0	0.68387 Hartree
28	-	0	0.80856 Hartree
29	-	0	0.85088 Hartree
30	-	0	0.87446 Hartree
31	-	0	0.89557 Hartree
32	-	0	0.90855 Hartree
33	-	0	0.93577 Hartree
34	-	0	0.99241 Hartree
35	-	0	1.02277 Hartree
36	-	0	1.02609 Hartree
37	-	0	1.16344 Hartree
38	-	0	1.37611 Hartree
39	-	0	1.44690 Hartree
40	-	0	1.48431 Hartree
41	-	0	1.65506 Hartree
42	-	0	1.74617 Hartree
43	-	0	1.78976 Hartree
44	-	0	1.92573 Hartree
45	-	0	1.94699 Hartree
46	-	0	2.03688 Hartree
47	-	0	2.16769 Hartree
48	-	0	2.22135 Hartree
49	-	0	2.32849 Hartree
50	-	0	2.38254 Hartree
51	-	0	2.40783 Hartree
52	-	0	2.49368 Hartree
53	-	0	2.61447 Hartree
54	-	0	2.83969 Hartree
55	-	0	3.71803 Hartree
56	-	0	4.17295 Hartree
57	-	0	4.39864 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.69997
2	C	-0.09585
3	O	-0.75765
4	H	0.47055
5	H	0.19123
6	H	0.19123
7	H	0.23120
8	H	0.23463
9	H	0.23463

Natural Atomic Orbitals

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997185	-10.171651329 Hartree
2	C1 Val(2s)	1.119835746	-0.186519076 Hartree
3	C1 Ryd(3s)	0.000488306	1.234748378 Hartree
4	C1 Ryd(4s)	0.000028495	4.257540404 Hartree
5	C1 Val(2p)	1.143567771	-0.061663396 Hartree
6	C1 Ryd(3p)	0.001743967	0.612448264 Hartree
7	C1 Val(2p)	1.179480762	-0.065201812 Hartree
8	C1 Ryd(3p)	0.001096951	0.609680961 Hartree
9	C1 Val(2p)	1.248474670	-0.074625640 Hartree
10	C1 Ryd(3p)	0.001036346	0.631247010 Hartree
11	C1 Ryd(3d)	0.001188876	2.208924160 Hartree
12	C1 Ryd(3d)	0.000081472	1.806618086 Hartree
13	C1 Ryd(3d)	0.001573118	2.183161509 Hartree
14	C1 Ryd(3d)	0.000369178	1.902896217 Hartree
15	C1 Ryd(3d)	0.001011897	2.083564776 Hartree
16	C2 Cor(1s)	1.999997011	-10.228253923 Hartree
17	C2 Val(2s)	1.031259076	-0.179463428 Hartree
18	C2 Ryd(3s)	0.002471483	1.204018634 Hartree
19	C2 Ryd(4s)	0.000063971	4.271051749 Hartree
20	C2 Val(2p)	0.807609399	-0.038557208 Hartree
21	C2 Ryd(3p)	0.001262530	0.589848863 Hartree
22	C2 Val(2p)	1.035082315	-0.053309153 Hartree
23	C2 Ryd(3p)	0.002004412	0.594596856 Hartree
24	C2 Val(2p)	1.207666643	-0.076266342 Hartree
25	C2 Ryd(3p)	0.001454674	0.723331402 Hartree
26	C2 Ryd(3d)	0.001656647	2.287176509 Hartree
27	C2 Ryd(3d)	0.001021564	1.862767946 Hartree
28	C2 Ryd(3d)	0.002230078	2.174165685 Hartree
29	C2 Ryd(3d)	0.001057590	2.022510251 Hartree
30	C2 Ryd(3d)	0.001008455	2.113833357 Hartree
31	O3 Cor(1s)	1.999998553	-19.137053473 Hartree
32	O3 Val(2s)	1.696234130	-0.716994049 Hartree
33	O3 Ryd(3s)	0.001442808	1.536534768 Hartree
34	O3 Ryd(4s)	0.000025617	3.632835284 Hartree
35	O3 Val(2p)	1.399272063	-0.248339494 Hartree
36	O3 Ryd(3p)	0.002145802	1.187085258 Hartree
37	O3 Val(2p)	1.686617472	-0.279575969 Hartree
38	O3 Ryd(3p)	0.000963048	1.106911710 Hartree
39	O3 Val(2p)	1.960610457	-0.278545763 Hartree
40	O3 Ryd(3p)	0.001885306	1.023242059 Hartree
41	O3 Ryd(3d)	0.003000891	2.481325060 Hartree
42	O3 Ryd(3d)	0.000040460	1.912858172 Hartree
43	O3 Ryd(3d)	0.002061058	1.848994995 Hartree
44	O3 Ryd(3d)	0.001477964	1.976537464 Hartree
45	O3 Ryd(3d)	0.001875849	2.134492854 Hartree
46	H4 Val(1s)	0.527843396	0.148889193 Hartree
47	H4 Ryd(2s)	0.001605384	0.651839475 Hartree
48	H5 Val(1s)	0.806693934	0.082079668 Hartree
49	H5 Ryd(2s)	0.002079545	0.643447165 Hartree
50	H6 Val(1s)	0.806693934	0.082079668 Hartree
51	H6 Ryd(2s)	0.002079545	0.643447165 Hartree
52	H7 Val(1s)	0.768054145	0.098056746 Hartree
53	H7 Ryd(2s)	0.000744768	0.659975487 Hartree
54	H8 Val(1s)	0.763884292	0.109550553 Hartree
55	H8 Ryd(2s)	0.001482348	0.665610120 Hartree
56	H9 Val(1s)	0.763884292	0.109550553 Hartree
57	H9 Ryd(2s)	0.001482348	0.665610120 Hartree

Natural Hybrid Orbitals

Display Range		- / 57
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997185	-10.171651329 Hartree
2	CR(1)C2 s(100.00%)	1.999997011	-10.228253923 Hartree
3	CR(1)O3 s(100.00%)	1.999998553	-19.137053473 Hartree
4	LP(1)O3 s(51.16%)p0.95(48.77%)d0.00(0.07%)	1.983171890	-0.510275182 Hartree
5	LP(2)O3 s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.963011163	-0.280482790 Hartree
6	BD(1)C1(C2) 1s(28.07%)p2.56(71.87%)d0.00(0.06%)	1.006088438	-0.060270899 Hartree
7	BD(1)C2(C1) 2s(29.08%)p2.44(70.86%)d0.00(0.06%)	0.997663783	-0.061788231 Hartree
8	BD(1)C1(H7) 1s(23.77%)p3.20(76.14%)d0.00(0.09%)	1.221800828	-0.102753777 Hartree
9	BD(1)H7(C1) 7s(100.00%)	0.768054133	0.097983916 Hartree
10	BD(1)C1(H8) 1s(24.09%)p3.15(75.83%)d0.00(0.08%)	1.234140722	-0.102889597 Hartree
11	BD(1)H8(C1) 8s(100.00%)	0.763881550	0.110663279 Hartree
12	BD(1)C1(H9) 1s(24.09%)p3.15(75.83%)d0.00(0.08%)	1.234140722	-0.102889597 Hartree
13	BD(1)H9(C1) 9s(100.00%)	0.763881550	0.110663279 Hartree
14	BD(1)C2(O3) 2s(20.46%)p3.88(79.35%)d0.01(0.19%)	0.669865130	-0.029279513 Hartree
15	BD(1)O3(C2) 3s(29.43%)p2.39(70.43%)d0.00(0.14%)	1.341273215	-0.368990899 Hartree
16	BD(1)C2(H5) 2s(25.32%)p2.95(74.58%)d0.00(0.10%)	1.210505471	-0.114142979 Hartree
17	BD(1)H5(C2) 5s(100.00%)	0.806668319	0.085284140 Hartree
18	BD(1)C2(H6) 2s(25.32%)p2.95(74.58%)d0.00(0.10%)	1.210505471	-0.114142979 Hartree
19	BD(1)H6(C2) 6s(100.00%)	0.806668319	0.085284140 Hartree
20	BD(1)O3(H4) 3s(19.41%)p4.14(80.39%)d0.01(0.20%)	1.466897999	-0.364090820 Hartree
21	BD(1)H4(O3) 4s(100.00%)	0.527839772	0.150657955 Hartree
22	RY(1)C1 s(1.46%)p64.80(94.43%)d2.82(4.11%)	0.002183300	0.761539649 Hartree
23	RY(2)C1 s(0.00%)p1.00(78.23%)d0.28(21.77%)	0.001109734	0.984873047 Hartree
24	RY(3)C1 s(76.97%)p0.06(4.76%)d0.24(18.26%)	0.000268672	1.501305471 Hartree
25	RY(4)C1 s(8.78%)p9.78(85.82%)d0.62(5.41%)	0.000136298	0.900459422 Hartree
26	RY(5)C1 s(0.00%)p1.00(16.92%)d4.91(83.08%)	0.000059881	1.839950739 Hartree
27	RY(6)C1 s(9.92%)p0.32(3.22%)d8.76(86.86%)	0.000048845	2.106813292 Hartree
28	RY(7)C1 s(0.00%)p1.00(4.96%)d19.16(95.04%)	0.000000000	1.791829171 Hartree
29	RY(8)C1 s(36.85%)p0.01(0.36%)d1.70(62.79%)	0.000000000	2.628385676 Hartree
30	RY(9)C1 s(17.51%)p0.18(3.22%)d4.53(79.27%)	0.000000100	2.268096044 Hartree
31	RY(10)C1 s(48.49%)p0.17(8.41%)d0.89(43.10%)	0.000000015	2.728371202 Hartree
32	RY(1)C2 s(27.12%)p2.07(56.17%)d0.62(16.71%)	0.002394376	1.037557782 Hartree
33	RY(2)C2 s(0.00%)p1.00(25.45%)d2.93(74.55%)	0.001660030	1.586372730 Hartree
34	RY(3)C2 s(0.00%)p1.00(51.39%)d0.95(48.61%)	0.001327396	1.551255608 Hartree
35	RY(4)C2 s(9.95%)p4.47(44.42%)d4.59(45.64%)	0.001170397	1.356964443 Hartree
36	RY(5)C2 s(7.45%)p3.05(22.75%)d9.37(69.80%)	0.000581250	1.762224954 Hartree
37	RY(6)C2 s(27.07%)p1.73(46.72%)d0.97(26.21%)	0.000175359	1.546283289 Hartree
38	RY(7)C2 s(0.00%)p1.00(23.29%)d3.29(76.71%)	0.000000000	1.617441753 Hartree
39	RY(8)C2 s(47.74%)p0.36(17.10%)d0.74(35.17%)	0.000000147	2.204689130 Hartree
40	RY(9)C2 s(62.92%)p0.12(7.45%)d0.47(29.63%)	0.000000007	2.771575811 Hartree
41	RY(10)C2 s(17.59%)p0.33(5.88%)d4.35(76.53%)	0.000000019	2.380693322 Hartree
42	RY(1)O3 s(0.00%)p1.00(95.62%)d0.05(4.38%)	0.001576923	1.020786927 Hartree
43	RY(2)O3 s(18.46%)p3.81(70.39%)d0.60(11.15%)	0.001548505	1.239720082 Hartree
44	RY(3)O3 s(52.35%)p0.84(44.03%)d0.07(3.62%)	0.000157189	1.676916292 Hartree
45	RY(4)O3 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000009196	1.774044918 Hartree
46	RY(5)O3 s(4.99%)p3.30(16.48%)d15.73(78.53%)	0.000003682	1.923590780 Hartree
47	RY(6)O3 s(36.41%)p0.03(1.27%)d1.71(62.31%)	0.000002933	2.759254721 Hartree
48	RY(7)O3 s(38.37%)p1.24(47.77%)d0.36(13.85%)	0.000000017	1.992904249 Hartree
49	RY(8)O3 s(38.41%)p0.37(14.22%)d1.23(47.37%)	0.000000182	2.251882553 Hartree
50	RY(9)O3 s(11.01%)p0.57(6.24%)d7.52(82.75%)	0.000000032	2.209901109 Hartree
51	RY(10)O3 s(0.00%)p1.00(4.40%)d21.75(95.60%)	0.000000000	1.992200408 Hartree
52	RY(1)H4 s(100.00%)	0.001609007	0.650070714 Hartree
53	RY(1)H5 s(100.00%)	0.002105160	0.640242693 Hartree
54	RY(1)H6 s(100.00%)	0.002105160	0.640242693 Hartree
55	RY(1)H7 s(100.00%)	0.000744780	0.660048317 Hartree
56	RY(1)H8 s(100.00%)	0.001485090	0.664497394 Hartree
57	RY(1)H9 s(100.00%)	0.001485090	0.664497394 Hartree

Natural Bond Orbitals

Display Range		- / 57
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	62	1.999997185	-10.171651329 Hartree
2	CR(1)C2	63	1.999997011	-10.228253923 Hartree
3	CR(1)O3	64	1.999998553	-19.137053473 Hartree
4	LP(1)O3	65	1.983171890	-0.510275182 Hartree
5	LP(2)O3	66	1.963011163	-0.280482790 Hartree
6	BD(1)C1-C2	67, 68	1.991789819	-0.523972055 Hartree
7	BD(1)C1-H7	69, 70	1.985680996	-0.461907524 Hartree
8	BD(1)C1-H8	71, 72	1.989794893	-0.457009360 Hartree
9	BD(1)C1-H9	73, 74	1.989794893	-0.457009360 Hartree
10	BD(1)C2-O3	75, 76	1.995825140	-0.704543952 Hartree
11	BD(1)C2-H5	77, 78	1.989894216	-0.475110598 Hartree
12	BD(1)C2-H6	79, 80	1.989894216	-0.475110598 Hartree
13	BD(1)O3-H4	81, 82	1.989615789	-0.650742308 Hartree
14	BD*(1)C1-C2		0.011962402	0.401912925 Hartree
15	BD*(1)C1-H7		0.004173965	0.457137663 Hartree
16	BD*(1)C1-H8		0.008227379	0.464783041 Hartree
17	BD*(1)C1-H9		0.008227379	0.464783041 Hartree
18	BD*(1)C2-O3		0.015313206	0.306273541 Hartree
19	BD*(1)C2-H5		0.027279575	0.446251759 Hartree
20	BD*(1)C2-H6		0.027279575	0.446251759 Hartree
21	BD*(1)O3-H4		0.005121982	0.437309442 Hartree
22	RY(1)C1	83	0.002183300	0.761539649 Hartree
23	RY(2)C1	84	0.001109734	0.984873047 Hartree
24	RY(3)C1	85	0.000268672	1.501305471 Hartree
25	RY(4)C1	86	0.000136298	0.900459422 Hartree
26	RY(5)C1	87	0.000059881	1.839950739 Hartree
27	RY(6)C1	88	0.000048845	2.106813292 Hartree
28	RY(7)C1	89	0.000000000	1.791829171 Hartree
29	RY(8)C1	90	0.000000000	2.628385676 Hartree
30	RY(9)C1	91	0.000000100	2.268096044 Hartree
31	RY(10)C1	92	0.000000015	2.728371202 Hartree
32	RY(1)C2	93	0.002394376	1.037557782 Hartree
33	RY(2)C2	94	0.001660030	1.586372730 Hartree
34	RY(3)C2	95	0.001327396	1.551255608 Hartree
35	RY(4)C2	96	0.001170397	1.356964443 Hartree
36	RY(5)C2	97	0.000581250	1.762224954 Hartree
37	RY(6)C2	98	0.000175359	1.546283289 Hartree
38	RY(7)C2	99	0.000000000	1.617441753 Hartree
39	RY(8)C2	100	0.000000147	2.204689130 Hartree
40	RY(9)C2	101	0.000000007	2.771575811 Hartree
41	RY(10)C2	102	0.000000019	2.380693322 Hartree
42	RY(1)O3	103	0.001576923	1.020786927 Hartree
43	RY(2)O3	104	0.001548505	1.239720082 Hartree
44	RY(3)O3	105	0.000157189	1.676916292 Hartree
45	RY(4)O3	106	0.000009196	1.774044918 Hartree
46	RY(5)O3	107	0.000003682	1.923590780 Hartree
47	RY(6)O3	108	0.000002933	2.759254721 Hartree
48	RY(7)O3	109	0.000000017	1.992904249 Hartree
49	RY(8)O3	110	0.000000182	2.251882553 Hartree
50	RY(9)O3	111	0.000000032	2.209901109 Hartree
51	RY(10)O3	112	0.000000000	1.992200408 Hartree
52	RY(1)H4	113	0.001609007	0.650070714 Hartree
53	RY(1)H5	114	0.002105160	0.640242693 Hartree
54	RY(1)H6	115	0.002105160	0.640242693 Hartree
55	RY(1)H7	116	0.000744780	0.660048317 Hartree
56	RY(1)H8	117	0.001485090	0.664497394 Hartree
57	RY(1)H9	118	0.001485090	0.664497394 Hartree

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