WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C3H5O(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-192.52886773 Hartree
Dipole Moment	2.9153 Debye
Server	batch (361179)
CPU time	23.6 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.494659
2	C	0.465848
3	C	-0.528424
4	H	0.007593
5	H	0.016042
6	O	-0.710386
7	H	0.086309
8	H	0.086309
9	H	0.071368

Molecular Orbitals

Display Range		- / 70
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-18.83016 Hartree
2	-	2	-9.99627 Hartree
3	-	2	-9.98157 Hartree
4	-	2	-9.91263 Hartree
5	-	2	-0.72228 Hartree
6	-	2	-0.52074 Hartree
7	-	2	-0.44873 Hartree
8	-	2	-0.28086 Hartree
9	-	2	-0.22030 Hartree
10	-	2	-0.21584 Hartree
11	-	2	-0.20451 Hartree
12	-	2	-0.14569 Hartree
13	-	2	-0.12088 Hartree
14	-	2	-0.08716 Hartree
15	-	2	0.02415 Hartree
16	-	2	0.05539 Hartree
17	-	0	0.29057 Hartree
18	-	0	0.29091 Hartree
19	-	0	0.32726 Hartree
20	-	0	0.36573 Hartree
21	-	0	0.37157 Hartree
22	-	0	0.38985 Hartree
23	-	0	0.44540 Hartree
24	-	0	0.54452 Hartree
25	-	0	0.58509 Hartree
26	-	0	0.73956 Hartree
27	-	0	0.75176 Hartree
28	-	0	0.78872 Hartree
29	-	0	0.84986 Hartree
30	-	0	0.87142 Hartree
31	-	0	0.88602 Hartree
32	-	0	0.91160 Hartree
33	-	0	0.92128 Hartree
34	-	0	0.97007 Hartree
35	-	0	1.06139 Hartree
36	-	0	1.06251 Hartree
37	-	0	1.07819 Hartree
38	-	0	1.12650 Hartree
39	-	0	1.14838 Hartree
40	-	0	1.17976 Hartree
41	-	0	1.27716 Hartree
42	-	0	1.30857 Hartree
43	-	0	1.38898 Hartree
44	-	0	1.41048 Hartree
45	-	0	1.42683 Hartree
46	-	0	1.61140 Hartree
47	-	0	1.69822 Hartree
48	-	0	1.90437 Hartree
49	-	0	1.94996 Hartree
50	-	0	2.00318 Hartree
51	-	0	2.07825 Hartree
52	-	0	2.08462 Hartree
53	-	0	2.13067 Hartree
54	-	0	2.20121 Hartree
55	-	0	2.21095 Hartree
56	-	0	2.27252 Hartree
57	-	0	2.41916 Hartree
58	-	0	2.42574 Hartree
59	-	0	2.44338 Hartree
60	-	0	2.59895 Hartree
61	-	0	2.62676 Hartree
62	-	0	2.74635 Hartree
63	-	0	2.87982 Hartree
64	-	0	3.01473 Hartree
65	-	0	3.18198 Hartree
66	-	0	3.28934 Hartree
67	-	0	4.20461 Hartree
68	-	0	4.36872 Hartree
69	-	0	4.43402 Hartree
70	-	0	4.76002 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.72615
2	C	0.38677
3	C	-0.77536
4	H	0.16007
5	H	0.17164
6	O	-0.80098
7	H	0.19840
8	H	0.19840
9	H	0.18721

Natural Atomic Orbitals

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994681	-9.981531499 Hartree
2	C1 Val(2s)	1.139838853	0.001712707 Hartree
3	C1 Ryd(3s)	0.000533094	1.509281691 Hartree
4	C1 Ryd(4s)	0.000011580	4.356586794 Hartree
5	C1 Val(2p)	1.207135655	0.119397221 Hartree
6	C1 Ryd(3p)	0.003222060	0.864972297 Hartree
7	C1 Val(2p)	1.159207001	0.128505776 Hartree
8	C1 Ryd(3p)	0.000978171	0.753387036 Hartree
9	C1 Val(2p)	1.210327330	0.113980563 Hartree
10	C1 Ryd(3p)	0.000640832	0.815504894 Hartree
11	C1 Ryd(3d)	0.001253040	2.348144203 Hartree
12	C1 Ryd(3d)	0.001362038	2.336455001 Hartree
13	C1 Ryd(3d)	0.000430335	1.996956659 Hartree
14	C1 Ryd(3d)	0.000485668	2.263419404 Hartree
15	C1 Ryd(3d)	0.000729790	2.273953148 Hartree
16	C2 Cor(1s)	1.999996055	-9.996236677 Hartree
17	C2 Val(2s)	0.834384117	0.173415412 Hartree
18	C2 Ryd(3s)	0.002576154	1.684860191 Hartree
19	C2 Ryd(4s)	0.000110004	3.917269642 Hartree
20	C2 Val(2p)	0.954245855	0.283741045 Hartree
21	C2 Ryd(3p)	0.012786930	1.032044686 Hartree
22	C2 Val(2p)	0.873383612	0.258535905 Hartree
23	C2 Ryd(3p)	0.012003331	1.090760467 Hartree
24	C2 Val(2p)	0.912858458	0.154959101 Hartree
25	C2 Ryd(3p)	0.003073466	0.861186827 Hartree
26	C2 Ryd(3d)	0.001271709	2.634871146 Hartree
27	C2 Ryd(3d)	0.002456456	2.283966027 Hartree
28	C2 Ryd(3d)	0.000682299	2.185629004 Hartree
29	C2 Ryd(3d)	0.002953154	2.736279534 Hartree
30	C2 Ryd(3d)	0.000443642	2.497135127 Hartree
31	C3 Cor(1s)	1.999996621	-9.912607486 Hartree
32	C3 Val(2s)	1.054231929	0.102425972 Hartree
33	C3 Ryd(3s)	0.000323452	1.213269851 Hartree
34	C3 Ryd(4s)	0.000065579	4.377516432 Hartree
35	C3 Val(2p)	1.111974340	0.220251607 Hartree
36	C3 Ryd(3p)	0.002940631	0.814987135 Hartree
37	C3 Val(2p)	1.167573144	0.206551619 Hartree
38	C3 Ryd(3p)	0.002010301	1.168481138 Hartree
39	C3 Val(2p)	1.427021867	0.118655943 Hartree
40	C3 Ryd(3p)	0.005838916	0.823484644 Hartree
41	C3 Ryd(3d)	0.001122756	2.511102833 Hartree
42	C3 Ryd(3d)	0.000368744	2.162302062 Hartree
43	C3 Ryd(3d)	0.000059707	1.955710942 Hartree
44	C3 Ryd(3d)	0.000933745	2.516211953 Hartree
45	C3 Ryd(3d)	0.000903164	2.372383579 Hartree
46	H4 Val(1s)	0.838757461	0.290057125 Hartree
47	H4 Ryd(2s)	0.001176003	0.849256359 Hartree
48	H5 Val(1s)	0.826357899	0.304221345 Hartree
49	H5 Ryd(2s)	0.001999733	0.845658545 Hartree
50	O6 Cor(1s)	1.999998245	-18.830107398 Hartree
51	O6 Val(2s)	1.709602684	-0.383817065 Hartree
52	O6 Ryd(3s)	0.000456789	2.038030644 Hartree
53	O6 Ryd(4s)	0.000051257	3.753193740 Hartree
54	O6 Val(2p)	1.697067214	0.023678299 Hartree
55	O6 Ryd(3p)	0.000779588	1.502366447 Hartree
56	O6 Val(2p)	1.743266725	0.025003992 Hartree
57	O6 Ryd(3p)	0.001109240	1.453953499 Hartree
58	O6 Val(2p)	1.638924356	0.037406953 Hartree
59	O6 Ryd(3p)	0.001346347	1.282371701 Hartree
60	O6 Ryd(3d)	0.002730154	2.694064703 Hartree
61	O6 Ryd(3d)	0.001299741	2.214502536 Hartree
62	O6 Ryd(3d)	0.001270820	2.187949263 Hartree
63	O6 Ryd(3d)	0.002255585	2.433017308 Hartree
64	O6 Ryd(3d)	0.000824656	2.330738243 Hartree
65	H7 Val(1s)	0.798622261	0.259594339 Hartree
66	H7 Ryd(2s)	0.002973404	0.839155368 Hartree
67	H8 Val(1s)	0.798622261	0.259594339 Hartree
68	H8 Ryd(2s)	0.002973404	0.839155368 Hartree
69	H9 Val(1s)	0.810463227	0.257411872 Hartree
70	H9 Ryd(2s)	0.002330684	0.844475221 Hartree

Natural Hybrid Orbitals

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994681	-9.981531499 Hartree
2	CR(1)C2 s(100.00%)	1.999996055	-9.996236677 Hartree
3	CR(1)C3 s(100.00%)	1.999996621	-9.912607486 Hartree
4	CR(1)O6 s(100.00%)	1.999998245	-18.830107398 Hartree
5	LP(1)O6 s(60.86%)p0.64(39.12%)d0.00(0.03%)	1.978211271	-0.280052337 Hartree
6	LP(2)O6 s(0.02%)p99.99(99.86%)d5.61(0.12%)	1.885051887	0.031048829 Hartree
7	LP(3)O6 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.641436782	0.036692980 Hartree
8	BD(1)C1(C2) 1s(29.87%)p2.35(70.09%)d0.00(0.04%)	1.124372430	0.116479440 Hartree
9	BD(1)C2(C1) 2s(28.34%)p2.53(71.59%)d0.00(0.07%)	0.935927449	0.184095148 Hartree
10	BD(1)C1(H7) 1s(22.89%)p3.37(77.03%)d0.00(0.09%)	1.200738116	0.086496686 Hartree
11	BD(1)H7(C1) 7s(100.00%)	0.798615214	0.261312808 Hartree
12	BD(1)C1(H8) 1s(22.89%)p3.37(77.03%)d0.00(0.09%)	1.200738116	0.086496686 Hartree
13	BD(1)H8(C1) 8s(100.00%)	0.798615214	0.261312808 Hartree
14	BD(1)C1(H9) 1s(24.34%)p3.10(75.57%)d0.00(0.09%)	1.194755960	0.086542821 Hartree
15	BD(1)H9(C1) 9s(100.00%)	0.810453822	0.259346808 Hartree
16	BD(1)C2(C3) 2s(40.41%)p1.47(59.54%)d0.00(0.06%)	1.017033411	0.236691080 Hartree
17	BD(1)C3(C2) 3s(39.30%)p1.54(60.62%)d0.00(0.07%)	1.011333723	0.251854044 Hartree
18	BD(2)C2(C3) 2s(0.00%)p1.00(99.87%)d0.00(0.13%)	0.913458802	0.153350014 Hartree
19	BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.431616911	0.114820685 Hartree
20	BD(1)C2(O6) 2s(31.02%)p2.22(68.83%)d0.00(0.14%)	0.715035193	0.318001001 Hartree
21	BD(1)O6(C2) 6s(39.11%)p1.55(60.66%)d0.01(0.24%)	1.293140148	-0.081547511 Hartree
22	BD(1)C3(H4) 3s(30.61%)p2.26(69.30%)d0.00(0.09%)	1.158142402	0.148463193 Hartree
23	BD(1)H4(C3) 4s(100.00%)	0.838755060	0.291007846 Hartree
24	BD(1)C3(H5) 3s(30.01%)p2.33(69.91%)d0.00(0.08%)	1.170210896	0.150775131 Hartree
25	BD(1)H5(C3) 5s(100.00%)	0.826354025	0.305460960 Hartree
26	RY(1)C1 s(7.53%)p12.17(91.59%)d0.12(0.88%)	0.003197167	0.895728387 Hartree
27	RY(2)C1 s(20.23%)p3.12(63.21%)d0.82(16.55%)	0.001128437	1.181778227 Hartree
28	RY(3)C1 s(0.00%)p1.00(81.02%)d0.23(18.98%)	0.000694913	1.037644398 Hartree
29	RY(4)C1 s(0.00%)p1.00(13.44%)d6.44(86.56%)	0.000326107	1.964383078 Hartree
30	RY(5)C1 s(0.22%)p80.64(17.95%)d99.99(81.83%)	0.000152383	2.045122981 Hartree
31	RY(6)C1 s(73.75%)p0.31(22.78%)d0.05(3.47%)	0.000043284	1.778752068 Hartree
32	RY(7)C1 s(5.26%)p0.25(1.29%)d17.76(93.44%)	0.000007724	2.375916911 Hartree
33	RY(8)C1 s(0.00%)p1.00(5.67%)d16.64(94.33%)	0.000000000	2.141064529 Hartree
34	RY(9)C1 s(79.28%)p0.04(3.00%)d0.22(17.71%)	0.000000006	3.509696327 Hartree
35	RY(10)C1 s(13.75%)p0.02(0.34%)d6.25(85.92%)	0.000000805	2.576154857 Hartree
36	RY(1)C2 s(8.36%)p10.89(91.08%)d0.07(0.56%)	0.015568445	1.032821441 Hartree
37	RY(2)C2 s(1.02%)p77.94(79.23%)d19.43(19.75%)	0.008223070	1.367451864 Hartree
38	RY(3)C2 s(0.00%)p1.00(11.60%)d7.62(88.40%)	0.004200616	2.158695260 Hartree
39	RY(4)C2 s(0.54%)p34.37(18.71%)d99.99(80.75%)	0.001461217	2.438066202 Hartree
40	RY(5)C2 s(0.00%)p1.00(76.80%)d0.30(23.20%)	0.001411262	1.174950175 Hartree
41	RY(6)C2 s(55.29%)p0.06(3.47%)d0.75(41.24%)	0.000772057	2.064242198 Hartree
42	RY(7)C2 s(80.57%)p0.04(3.04%)d0.20(16.39%)	0.000097237	4.179768240 Hartree
43	RY(8)C2 s(51.55%)p0.08(4.15%)d0.86(44.30%)	0.000040191	2.122793150 Hartree
44	RY(9)C2 s(0.00%)p1.00(11.72%)d7.53(88.28%)	0.000000000	1.998745512 Hartree
45	RY(10)C2 s(2.89%)p0.13(0.36%)d33.44(96.74%)	0.000000236	2.364982830 Hartree
46	RY(1)C3 s(6.50%)p13.46(87.47%)d0.93(6.04%)	0.001829889	1.300007327 Hartree
47	RY(2)C3 s(0.00%)p1.00(96.09%)d0.04(3.91%)	0.001666956	0.866340432 Hartree
48	RY(3)C3 s(50.11%)p0.33(16.46%)d0.67(33.43%)	0.000406489	1.568686509 Hartree
49	RY(4)C3 s(7.04%)p10.35(72.81%)d2.86(20.16%)	0.000130550	1.356173975 Hartree
50	RY(5)C3 s(20.27%)p0.71(14.37%)d3.22(65.35%)	0.000020214	1.906202953 Hartree
51	RY(6)C3 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000005366	2.012989210 Hartree
52	RY(7)C3 s(84.52%)p0.08(6.93%)d0.10(8.56%)	0.000003101	3.775450847 Hartree
53	RY(8)C3 s(14.55%)p0.13(1.89%)d5.74(83.56%)	0.000001403	2.437328359 Hartree
54	RY(9)C3 s(0.00%)p1.00(3.76%)d25.59(96.24%)	0.000000000	2.066003264 Hartree
55	RY(10)C3 s(17.10%)p0.01(0.24%)d4.83(82.66%)	0.000000372	2.608239782 Hartree
56	RY(1)H4 s(100.00%)	0.001178404	0.848305638 Hartree
57	RY(1)H5 s(100.00%)	0.002003607	0.844418931 Hartree
58	RY(1)O6 s(0.66%)p99.99(96.71%)d4.01(2.63%)	0.001595018	1.362432297 Hartree
59	RY(2)O6 s(0.00%)p1.00(96.22%)d0.04(3.78%)	0.001398406	1.285345026 Hartree
60	RY(3)O6 s(77.11%)p0.01(0.55%)d0.29(22.34%)	0.000074482	3.291990918 Hartree
61	RY(4)O6 s(8.35%)p9.02(75.33%)d1.95(16.31%)	0.000054325	1.523487202 Hartree
62	RY(5)O6 s(28.58%)p0.65(18.50%)d1.85(52.92%)	0.000013063	1.976405312 Hartree
63	RY(6)O6 s(0.00%)p1.00(0.57%)d99.99(99.43%)	0.000006075	2.208741226 Hartree
64	RY(7)O6 s(47.52%)p0.05(2.54%)d1.05(49.94%)	0.000002931	2.823385293 Hartree
65	RY(8)O6 s(36.71%)p0.18(6.44%)d1.55(56.85%)	0.000000029	3.077591889 Hartree
66	RY(9)O6 s(0.00%)p1.00(3.36%)d28.72(96.64%)	0.000000000	2.191451220 Hartree
67	RY(10)O6 s(1.08%)p0.27(0.29%)d91.63(98.64%)	0.000000737	2.145487917 Hartree
68	RY(1)H7 s(100.00%)	0.002980451	0.837436900 Hartree
69	RY(1)H8 s(100.00%)	0.002980451	0.837436900 Hartree
70	RY(1)H9 s(100.00%)	0.002340089	0.842540285 Hartree

Natural Bond Orbitals

Display Range		- / 70
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994681	-9.981531499 Hartree
2	CR(1)C2	2	1.999996055	-9.996236677 Hartree
3	CR(1)C3	3	1.999996621	-9.912607486 Hartree
4	CR(1)O6	4	1.999998245	-18.830107398 Hartree
5	LP(1)O6	5	1.978211271	-0.280052337 Hartree
6	LP(2)O6	6	1.885051887	0.031048829 Hartree
7	LP(3)O6	7	1.641436782	0.036692980 Hartree
8	BD(1)C1-C2	8, 9	1.988384357	-0.290353132 Hartree
9	BD(1)C1-H7	10, 11	1.987970084	-0.272776984 Hartree
10	BD(1)C1-H8	12, 13	1.987970084	-0.272776984 Hartree
11	BD(1)C1-H9	14, 15	1.993590824	-0.279041581 Hartree
12	BD(1)C2-C3	16, 17	1.992744276	-0.349135987 Hartree
13	BD(2)C2-C3	18, 19	1.976491385	-0.007339630 Hartree
14	BD(1)C2-O6	20, 21	1.994355991	-0.560897401 Hartree
15	BD(1)C3-H4	22, 23	1.988311238	-0.245502419 Hartree
16	BD(1)C3-H5	24, 25	1.987463872	-0.236539147 Hartree
17	BD*(1)C1-C2		0.071915522	0.590927720 Hartree
18	BD*(1)C1-H7		0.011383246	0.620586477 Hartree
19	BD*(1)C1-H8		0.011383246	0.620586477 Hartree
20	BD*(1)C1-H9		0.011618958	0.624931211 Hartree
21	BD*(1)C2-C3		0.035622858	0.837681111 Hartree
22	BD*(2)C2-C3		0.368584328	0.275510328 Hartree
23	BD*(1)C2-O6		0.013819350	0.797350891 Hartree
24	BD*(1)C3-H4		0.008586223	0.684973457 Hartree
25	BD*(1)C3-H5		0.009101049	0.692775239 Hartree
26	RY(1)C1	26	0.003197167	0.895728387 Hartree
27	RY(2)C1	27	0.001128437	1.181778227 Hartree
28	RY(3)C1	28	0.000694913	1.037644398 Hartree
29	RY(4)C1	29	0.000326107	1.964383078 Hartree
30	RY(5)C1	30	0.000152383	2.045122981 Hartree
31	RY(6)C1	31	0.000043284	1.778752068 Hartree
32	RY(7)C1	32	0.000007724	2.375916911 Hartree
33	RY(8)C1	33	0.000000000	2.141064529 Hartree
34	RY(9)C1	34	0.000000006	3.509696327 Hartree
35	RY(10)C1	35	0.000000805	2.576154857 Hartree
36	RY(1)C2	36	0.015568445	1.032821441 Hartree
37	RY(2)C2	37	0.008223070	1.367451864 Hartree
38	RY(3)C2	38	0.004200616	2.158695260 Hartree
39	RY(4)C2	39	0.001461217	2.438066202 Hartree
40	RY(5)C2	40	0.001411262	1.174950175 Hartree
41	RY(6)C2	41	0.000772057	2.064242198 Hartree
42	RY(7)C2	42	0.000097237	4.179768240 Hartree
43	RY(8)C2	43	0.000040191	2.122793150 Hartree
44	RY(9)C2	44	0.000000000	1.998745512 Hartree
45	RY(10)C2	45	0.000000236	2.364982830 Hartree
46	RY(1)C3	46	0.001829889	1.300007327 Hartree
47	RY(2)C3	47	0.001666956	0.866340432 Hartree
48	RY(3)C3	48	0.000406489	1.568686509 Hartree
49	RY(4)C3	49	0.000130550	1.356173975 Hartree
50	RY(5)C3	50	0.000020214	1.906202953 Hartree
51	RY(6)C3	51	0.000005366	2.012989210 Hartree
52	RY(7)C3	52	0.000003101	3.775450847 Hartree
53	RY(8)C3	53	0.000001403	2.437328359 Hartree
54	RY(9)C3	54	0.000000000	2.066003264 Hartree
55	RY(10)C3	55	0.000000372	2.608239782 Hartree
56	RY(1)H4	56	0.001178404	0.848305638 Hartree
57	RY(1)H5	57	0.002003607	0.844418931 Hartree
58	RY(1)O6	58	0.001595018	1.362432297 Hartree
59	RY(2)O6	59	0.001398406	1.285345026 Hartree
60	RY(3)O6	60	0.000074482	3.291990918 Hartree
61	RY(4)O6	61	0.000054325	1.523487202 Hartree
62	RY(5)O6	62	0.000013063	1.976405312 Hartree
63	RY(6)O6	63	0.000006075	2.208741226 Hartree
64	RY(7)O6	64	0.000002931	2.823385293 Hartree
65	RY(8)O6	65	0.000000029	3.077591889 Hartree
66	RY(9)O6	66	0.000000000	2.191451220 Hartree
67	RY(10)O6	67	0.000000737	2.145487917 Hartree
68	RY(1)H7	68	0.002980451	0.837436900 Hartree
69	RY(1)H8	69	0.002980451	0.837436900 Hartree
70	RY(1)H9	70	0.002340089	0.842540285 Hartree

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