WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	C2H3O(1+)
Symmetry	C3
Basis	6-31G(d)
RB3LYP Energy	-152.923535109 Hartree
Dipole Moment	2.7789 Debye
Server	class (147466)
CPU time	5.6 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.558597
2	C	0.670015
3	O	-0.110766
4	H	0.333116
5	H	0.333116
6	H	0.333116

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-19.56307
2	-	2	-	-10.65656
3	-	2	-	-10.50479
4	-	2	-	-1.46431
5	-	2	-	-1.08221
6	-	2	-	-0.84273
7	-	2	-	-0.78166
8	-	2	-	-0.78166
9	-	2	-	-0.77916
10	-	2	-	-0.69332
11	-	2	-	-0.69332
12	-	0	-	-0.31836
13	-	0	-	-0.31836
14	-	0	-	-0.16419
15	-	0	-	-0.09797
16	-	0	-	-0.07303
17	-	0	-	-0.07303
18	-	0	-	0.03367
19	-	0	-	0.23728
20	-	0	-	0.23728
21	-	0	-	0.28191
22	-	0	-	0.36198
23	-	0	-	0.36198
24	-	0	-	0.49864
25	-	0	-	0.51695
26	-	0	-	0.58726
27	-	0	-	0.58726
28	-	0	-	0.62475
29	-	0	-	0.717
30	-	0	-	0.717
31	-	0	-	0.75143
32	-	0	-	1.09461
33	-	0	-	1.09461
34	-	0	-	1.11803
35	-	0	-	1.16863
36	-	0	-	1.16863
37	-	0	-	1.43074
38	-	0	-	1.60897
39	-	0	-	1.60897
40	-	0	-	1.66289
41	-	0	-	1.66289
42	-	0	-	1.90346
43	-	0	-	1.93352
44	-	0	-	1.93352
45	-	0	-	2.4857
46	-	0	-	2.4857
47	-	0	-	2.64382
48	-	0	-	2.83078
49	-	0	-	3.73341
50	-	0	-	3.99783
51	-	0	-	4.3566
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.87116
2	C	0.97249
3	O	-0.19886
4	H	0.36584
5	H	0.36584
6	H	0.36584

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999187622	-	-10.380020916
2	C1 Val(2S)	1.182934762	-	-0.595880536
3	C1 Ryd(3S)	0.000264069	-	1.200164853
4	C1 Ryd(4S)	0.000007022	-	3.716963955
5	C1 Val(2p)	1.331316615	-	-0.413260909
6	C1 Ryd(3p)	0.000428252	-	0.362283058
7	C1 Val(2p)	1.331316616	-	-0.413260917
8	C1 Ryd(3p)	0.000428251	-	0.362283000
9	C1 Val(2p)	1.021072446	-	-0.400809440
10	C1 Ryd(3p)	0.000956369	-	0.279912688
11	C1 Ryd(3d)	0.000888994	-	1.747343721
12	C1 Ryd(3d)	0.000069496	-	1.610691983
13	C1 Ryd(3d)	0.000069496	-	1.610691951
14	C1 Ryd(3d)	0.000888995	-	1.747343732
15	C1 Ryd(3d)	0.001331192	-	2.060912547
16	C2 Cor(1S)	1.999581006	-	-10.536165023
17	C2 Val(2S)	0.881198227	-	-0.537594437
18	C2 Ryd(3S)	0.007822635	-	1.039232434
19	C2 Ryd(4S)	0.000388178	-	3.046173838
20	C2 Val(2p)	0.643570810	-	-0.427619191
21	C2 Ryd(3p)	0.000351233	-	0.262505963
22	C2 Val(2p)	0.643570875	-	-0.427619210
23	C2 Ryd(3p)	0.000351230	-	0.262505326
24	C2 Val(2p)	0.832307500	-	-0.186981022
25	C2 Ryd(3p)	0.013277388	-	0.411361119
26	C2 Ryd(3d)	0.000013475	-	1.395807655
27	C2 Ryd(3d)	0.002084387	-	2.095100336
28	C2 Ryd(3d)	0.002084388	-	2.095100326
29	C2 Ryd(3d)	0.000013475	-	1.395807642
30	C2 Ryd(3d)	0.000896280	-	2.844446880
31	O3 Cor(1S)	1.999789044	-	-19.269784414
32	O3 Val(2S)	1.700208376	-	-1.270537293
33	O3 Ryd(3S)	0.003315120	-	1.873171769
34	O3 Ryd(4S)	0.000008235	-	3.617003010
35	O3 Val(2p)	1.426940634	-	-0.612147927
36	O3 Ryd(3p)	0.000173814	-	0.708261861
37	O3 Val(2p)	1.426940602	-	-0.612147920
38	O3 Ryd(3p)	0.000173815	-	0.708261718
39	O3 Val(2p)	1.616925631	-	-0.688266705
40	O3 Ryd(3p)	0.000678621	-	0.884759560
41	O3 Ryd(3d)	0.000000140	-	1.431230057
42	O3 Ryd(3d)	0.007351062	-	1.544967356
43	O3 Ryd(3d)	0.007351062	-	1.544967347
44	O3 Ryd(3d)	0.000000140	-	1.431230055
45	O3 Ryd(3d)	0.009002757	-	2.345700479
46	H4 Val(1S)	0.633879658	-	-0.151463639
47	H4 Ryd(2S)	0.000276898	-	0.380082139
48	H5 Val(1S)	0.633879656	-	-0.151463637
49	H5 Ryd(2S)	0.000276898	-	0.380082191
50	H6 Val(1S)	0.633879656	-	-0.151463637
51	H6 Ryd(2S)	0.000276898	-	0.380082191

Natural Hybrid Orbitals

ÿ

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(21.74%)p3.60(78.18%)d0.00(0.09%)	0.948143995	-	-0.426041166
2	BD(1)C2(C1) 2s(60.55%)p0.65(39.43%)d0.00(0.02%)	1.057066165	-	-0.486846500
3	BD(1)C1(H4) 1s(26.09%)p2.83(73.86%)d0.00(0.06%)	1.307459219	-	-0.460159384
4	BD(1)H4(C1) 4s(100.00%)	0.633879359	-	-0.151064094
5	BD(1)C1(H5) 1s(26.09%)p2.83(73.86%)d0.00(0.06%)	1.307459213	-	-0.460159377
6	BD(1)H5(C1) 5s(100.00%)	0.633879357	-	-0.151064092
7	BD(1)C1(H6) 1s(26.09%)p2.83(73.86%)d0.00(0.06%)	1.307459213	-	-0.460159377
8	BD(1)H6(C1) 6s(100.00%)	0.633879357	-	-0.151064092
9	BD(1)C2(O3) 2s(39.81%)p1.51(60.09%)d0.00(0.10%)	0.662169459	-	-0.204120566
10	BD(1)O3(C2) 3s(44.14%)p1.25(55.34%)d0.01(0.52%)	1.347805791	-	-0.906969524
11	BD(2)C2(O3) 2s(0.00%)p1.00(99.76%)d0.00(0.24%)	0.644197114	-0.421356170
12	BD(2)O3(C2) 3s(0.00%)p1.00(99.49%)d0.01(0.51%)	1.434285667	-	-0.615181980
13	BD(3)C2(O3) 2s(0.00%)p1.00(99.76%)d0.00(0.24%)	0.644197180	-	-0.421356197
14	BD(3)O3(C2) 3s(0.00%)p1.00(99.49%)d0.01(0.51%)	1.434285635	-	-0.615181969
15	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999184982	-	-10.380822505
16	CR(1)C2 s(100.00%)	1.999581103	-	-10.536342921
17	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999787559	-	-19.271181526
18	LP(1)O3 s(55.91%)p0.79(44.00%)d0.00(0.09%)	1.980481100	-	-1.046490235
19	RY*(1)C1 s(38.31%)p1.47(56.32%)d0.14(5.36%)	0.000567191	-	0.764825044
20	RY*(2)C1 s(0.00%)p1.00(81.39%)d0.23(18.61%)	0.000392161	-	0.642877526
21	RY*(3)C1 s(0.00%)p1.00(81.39%)d0.23(18.61%)	0.000392162	-	0.642877392
22	RY*(4)C1 s(17.81%)p1.80(31.99%)d2.82(50.20%)	0.000095607	-	1.358217551
23	RY*(5)C1 s(43.99%)p0.27(11.71%)d1.01(44.30%)	0.000001555	-	1.411781618
24	RY*(6)C1 s(0.00%)p1.00(2.11%)d46.50(97.89%)	-0.000000000	-	1.679597174
25	RY*(7)C1 s(0.00%)p1.00(17.21%)d4.81(82.79%)	0.000000000	-	1.399826577
26	RY*(8)C1 s(0.00%)p1.00(16.57%)d5.03(83.43%)	-0.000000000	-	1.394886626
27	RY*(9)C1 s(0.00%)p1.00(1.47%)d67.13(98.53%)	-0.000000000	-	1.674657458
28	RY*(10)C1 s(99.89%)p0.00(0.09%)d0.00(0.02%)	0.000004899	-	3.713153613
29	RY*(1)C2 s(22.35%)p3.47(77.62%)d0.00(0.03%)	0.015609443	-	0.340378052
30	RY*(2)C2 s(0.00%)p1.00(20.98%)d3.77(79.02%)	0.001822790	-	1.680121295
31	RY*(3)C2 s(0.00%)p1.00(20.98%)d3.77(79.02%)	0.001822787	-	1.680123669
32	RY*(4)C2 s(82.94%)p0.15(12.32%)d0.06(4.74%)	0.000983699	-	0.934177644
33	RY*(5)C2 s(69.88%)p0.15(10.15%)d0.29(19.98%)	0.000048052	-	3.538456823
34	RY*(6)C2 s(24.46%)p0.02(0.40%)d3.07(75.14%)	0.000013292	-	2.494771257
35	RY*(7)C2 s(0.00%)p1.00(79.10%)d0.26(20.90%)	-0.000000000	-	0.668610515
36	RY*(8)C2 s(0.00%)p1.00(79.10%)d0.26(20.90%)	0.000000000	-	0.668614921
37	RY*(9)C2 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000000000	-	1.398414704
38	RY*(10)C2 s(0.00%)p1.00(0.16%)d99.99(99.84%)	-0.000000000	-	1.398416111
39	RY*(1)O3 s(77.29%)p0.26(19.90%)d0.04(2.81%)	0.001729790	-	1.873034082
40	RY*(2)O3 s(0.00%)p1.00(97.98%)d0.02(2.02%)	0.000179983	-	0.751213844
41	RY*(3)O3 s(0.00%)p1.00(97.98%)d0.02(2.02%)	0.000179984	-	0.751213677
42	RY*(4)O3 s(21.94%)p2.08(45.56%)d1.48(32.50%)	0.000107442	-	1.316535605
43	RY*(5)O3 s(98.75%)p0.01(0.67%)d0.01(0.59%)	0.000003386	-	3.535874237
44	RY*(6)O3 s(1.97%)p17.50(34.53%)d32.18(63.50%)	0.000012715	-	1.991243767
45	RY*(7)O3 s(0.00%)p1.00(2.46%)d39.67(97.54%)	0.000000000	-	1.505521466
46	RY*(8)O3 s(0.00%)p1.00(2.46%)d39.67(97.54%)	-0.000000000	-	1.505521436
47	RY*(9)O3 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000000000	-	1.430758015
48	RY*(10)O3 s(0.00%)p1.00(0.07%)d99.99(99.93%)	-0.000000000	-	1.430758058
49	RY*(1)H4 s(100.00%)	0.000277197	-	0.379682594
50	RY*(1)H5 s(100.00%)	0.000277197	-	0.379682646
51	RY*(1)H6 s(100.00%)	0.000277197	-	0.379682646

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	1, 2	1.998091713	-	-1.049420858
2	BD(1)C1-H4	3, 4	1.937084308	-	-0.793828667
3	BD(1)C1-H5	5, 6	1.937084299	-	-0.793828665
4	BD(1)C1-H6	7, 8	1.937084299	-	-0.793828665
5	BD(1)C2-O3	9, 10	1.999314490	-	-1.570540255
6	BD(2)C2-O3	11, 12	1.995960783	-	-0.761153019
7	BD(3)C2-O3	13, 14	1.995960783	-	-0.761153014
8	CR(1)C1	15	1.999184982	-	-10.380822505
9	CR(1)C2	16	1.999581103	-	-10.536342921
10	CR(1)O3	17	1.999787558	-	-19.271181516
11	LP(1)O3	18	1.980481099	-	-1.046490234
12	RY*(1)C1	19	0.000567191	-	0.764825044
13	RY*(2)C1	20	0.000392161	-	0.642877526
14	RY*(3)C1	21	0.000392162	-	0.642877392
15	RY*(4)C1	22	0.000095607	-	1.358217551
16	RY*(5)C1	23	0.000001555	-	1.411781618
17	RY*(6)C1	24	0.000000000	-	1.679597174
18	RY*(7)C1	25	0.000000000	-	1.399826577
19	RY*(8)C1	26	-0.000000000	-	1.394886626
20	RY*(9)C1	27	-0.000000000	-	1.674657458
21	RY*(10)C1	28	0.000004899	-	3.713153613
22	RY*(1)C2	29	0.015609443	-	0.340378052
23	RY*(2)C2	30	0.001822790	-	1.680121295
24	RY*(3)C2	31	0.001822787	-	1.680123669
25	RY*(4)C2	32	0.000983699	-	0.934177644
26	RY*(5)C2	33	0.000048052	-	3.538456823
27	RY*(6)C2	34	0.000013292	-	2.494771257
28	RY*(7)C2	35	-0.000000000	-	0.668610515
29	RY*(8)C2	36	0.000000000	-	0.668614921
30	RY*(9)C2	37	0.000000000	-	1.398414704
31	RY*(10)C2	38	-0.000000000	-	1.398416111
32	RY*(1)O3	39	0.001729790	-	1.873034082
33	RY*(2)O3	40	0.000179983	-	0.751213844
34	RY*(3)O3	41	0.000179984	-	0.751213677
35	RY*(4)O3	42	0.000107442	-	1.316535605
36	RY*(5)O3	43	0.000003386	-	3.535874237
37	RY*(6)O3	44	0.000012715	-	1.991243767
38	RY*(7)O3	45	0.000000000	-	1.505521466
39	RY*(8)O3	46	-0.000000000	-	1.505521436
40	RY*(9)O3	47	0.000000000	-	1.430758015
41	RY*(10)O3	48	0.000000000	-	1.430758058
42	RY*(1)H4	49	0.000277197	-	0.379682594
43	RY*(1)H5	50	0.000277197	-	0.379682646
44	RY*(1)H6	51	0.000277197	-	0.379682646
45	BD*(1)C1-C2		0.007118447	-	0.136533193
46	BD*(1)C1-H4		0.004254270	-	0.182605189
47	BD*(1)C1-H5		0.004254271	-	0.182605197
48	BD*(1)C1-H6		0.004254271	-	0.182605197
49	BD*(1)C2-O3		0.010660760	-	0.459450165
50	BD*(2)C2-O3		0.082521998	-	-0.275385131
51	BD*(3)C2-O3		0.082522032	-	-0.275385153

Quote