WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C3H6O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-193.128534934 Hartree
Dipole Moment	0.6062 Debye
Server	batch (361180)
CPU time	4.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.497995
2	C	0.401808
3	C	-0.442867
4	H	0.118474
5	H	0.138054
6	O	-0.615227
7	H	0.402740
8	H	0.168243
9	H	0.158526
10	H	0.168243

Molecular Orbitals

Display Range		- / 72
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.17135 Hartree
2	-	2	-10.24417 Hartree
3	-	2	-10.18276 Hartree
4	-	2	-10.16207 Hartree
5	-	2	-1.05019 Hartree
6	-	2	-0.77080 Hartree
7	-	2	-0.68967 Hartree
8	-	2	-0.58522 Hartree
9	-	2	-0.48739 Hartree
10	-	2	-0.45621 Hartree
11	-	2	-0.42786 Hartree
12	-	2	-0.39448 Hartree
13	-	2	-0.36836 Hartree
14	-	2	-0.35743 Hartree
15	-	2	-0.35435 Hartree
16	-	2	-0.22056 Hartree
17	-	0	0.04517 Hartree
18	-	0	0.07061 Hartree
19	-	0	0.12819 Hartree
20	-	0	0.13910 Hartree
21	-	0	0.16207 Hartree
22	-	0	0.18529 Hartree
23	-	0	0.19140 Hartree
24	-	0	0.24010 Hartree
25	-	0	0.30757 Hartree
26	-	0	0.38594 Hartree
27	-	0	0.52442 Hartree
28	-	0	0.53087 Hartree
29	-	0	0.56556 Hartree
30	-	0	0.61498 Hartree
31	-	0	0.63540 Hartree
32	-	0	0.65925 Hartree
33	-	0	0.67417 Hartree
34	-	0	0.67980 Hartree
35	-	0	0.75389 Hartree
36	-	0	0.81736 Hartree
37	-	0	0.85623 Hartree
38	-	0	0.87511 Hartree
39	-	0	0.89961 Hartree
40	-	0	0.93727 Hartree
41	-	0	0.96587 Hartree
42	-	0	0.96990 Hartree
43	-	0	1.00392 Hartree
44	-	0	1.10185 Hartree
45	-	0	1.16383 Hartree
46	-	0	1.17528 Hartree
47	-	0	1.36529 Hartree
48	-	0	1.40052 Hartree
49	-	0	1.41946 Hartree
50	-	0	1.62185 Hartree
51	-	0	1.70004 Hartree
52	-	0	1.73923 Hartree
53	-	0	1.81390 Hartree
54	-	0	1.87336 Hartree
55	-	0	1.92029 Hartree
56	-	0	1.95134 Hartree
57	-	0	1.95756 Hartree
58	-	0	2.15364 Hartree
59	-	0	2.19107 Hartree
60	-	0	2.24203 Hartree
61	-	0	2.34568 Hartree
62	-	0	2.40735 Hartree
63	-	0	2.42655 Hartree
64	-	0	2.47708 Hartree
65	-	0	2.52973 Hartree
66	-	0	2.73301 Hartree
67	-	0	2.90462 Hartree
68	-	0	3.02285 Hartree
69	-	0	3.87073 Hartree
70	-	0	4.11813 Hartree
71	-	0	4.21424 Hartree
72	-	0	4.49928 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.72133
2	C	0.33912
3	C	-0.57739
4	H	0.21137
5	H	0.22880
6	O	-0.70472
7	H	0.48480
8	H	0.24817
9	H	0.24301
10	H	0.24817

Natural Atomic Orbitals

Display Range		- / 72
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994434	-10.182726291 Hartree
2	C1 Val(2s)	1.115766880	-0.187896476 Hartree
3	C1 Ryd(3s)	0.000231926	1.273331505 Hartree
4	C1 Ryd(4s)	0.000024797	4.243939656 Hartree
5	C1 Val(2p)	1.191432158	-0.075327726 Hartree
6	C1 Ryd(3p)	0.002201368	0.630948315 Hartree
7	C1 Val(2p)	1.154974050	-0.070781742 Hartree
8	C1 Ryd(3p)	0.001213138	0.580140783 Hartree
9	C1 Val(2p)	1.251035063	-0.087597665 Hartree
10	C1 Ryd(3p)	0.000251983	0.628641611 Hartree
11	C1 Ryd(3d)	0.000878533	2.150565245 Hartree
12	C1 Ryd(3d)	0.000288476	1.797175624 Hartree
13	C1 Ryd(3d)	0.001395965	2.145332221 Hartree
14	C1 Ryd(3d)	0.000678765	2.083304544 Hartree
15	C1 Ryd(3d)	0.000957836	2.097477022 Hartree
16	C2 Cor(1s)	1.999996043	-10.244134359 Hartree
17	C2 Val(2s)	0.862607570	-0.089009932 Hartree
18	C2 Ryd(3s)	0.000881666	1.117405738 Hartree
19	C2 Ryd(4s)	0.000143813	4.055709842 Hartree
20	C2 Val(2p)	0.751243014	0.009568628 Hartree
21	C2 Ryd(3p)	0.005361582	0.847046011 Hartree
22	C2 Val(2p)	1.066809016	0.003298574 Hartree
23	C2 Ryd(3p)	0.005466461	0.834856921 Hartree
24	C2 Val(2p)	0.960017622	-0.099373564 Hartree
25	C2 Ryd(3p)	0.001871123	0.639874928 Hartree
26	C2 Ryd(3d)	0.001561817	2.447200173 Hartree
27	C2 Ryd(3d)	0.001429822	1.950249227 Hartree
28	C2 Ryd(3d)	0.001254808	1.966659882 Hartree
29	C2 Ryd(3d)	0.001628239	2.405457764 Hartree
30	C2 Ryd(3d)	0.000611893	2.259533695 Hartree
31	C3 Cor(1s)	1.999996479	-10.162047609 Hartree
32	C3 Val(2s)	1.054514798	-0.125520419 Hartree
33	C3 Ryd(3s)	0.000391474	1.509804427 Hartree
34	C3 Ryd(4s)	0.000019668	3.618912777 Hartree
35	C3 Val(2p)	1.214420553	-0.036935817 Hartree
36	C3 Ryd(3p)	0.003013102	0.925136938 Hartree
37	C3 Val(2p)	1.126434811	-0.009303601 Hartree
38	C3 Ryd(3p)	0.002249124	0.607324415 Hartree
39	C3 Val(2p)	1.170315761	-0.104224178 Hartree
40	C3 Ryd(3p)	0.002070825	0.594647832 Hartree
41	C3 Ryd(3d)	0.001071459	2.285389958 Hartree
42	C3 Ryd(3d)	0.000082993	1.723028619 Hartree
43	C3 Ryd(3d)	0.000740535	1.914318888 Hartree
44	C3 Ryd(3d)	0.001020597	2.286697337 Hartree
45	C3 Ryd(3d)	0.001046665	2.129926845 Hartree
46	H4 Val(1s)	0.787821655	0.093524318 Hartree
47	H4 Ryd(2s)	0.000807521	0.636853075 Hartree
48	H5 Val(1s)	0.770695562	0.111813190 Hartree
49	H5 Ryd(2s)	0.000507180	0.635450115 Hartree
50	O6 Cor(1s)	1.999997666	-19.171305618 Hartree
51	O6 Val(2s)	1.671036661	-0.729620520 Hartree
52	O6 Ryd(3s)	0.000569105	1.859751447 Hartree
53	O6 Ryd(4s)	0.000041829	3.586985873 Hartree
54	O6 Val(2p)	1.446462245	-0.285778736 Hartree
55	O6 Ryd(3p)	0.001630449	1.148341445 Hartree
56	O6 Val(2p)	1.701895515	-0.310491227 Hartree
57	O6 Ryd(3p)	0.001182100	1.227796571 Hartree
58	O6 Val(2p)	1.871660412	-0.304824433 Hartree
59	O6 Ryd(3p)	0.001266540	0.967294544 Hartree
60	O6 Ryd(3d)	0.002526625	2.317832519 Hartree
61	O6 Ryd(3d)	0.000547343	1.915536263 Hartree
62	O6 Ryd(3d)	0.001826140	1.766491291 Hartree
63	O6 Ryd(3d)	0.002262454	2.260632418 Hartree
64	O6 Ryd(3d)	0.001810358	2.148052461 Hartree
65	H7 Val(1s)	0.513517815	0.136318155 Hartree
66	H7 Ryd(2s)	0.001686854	0.651465843 Hartree
67	H8 Val(1s)	0.750384469	0.099668407 Hartree
68	H8 Ryd(2s)	0.001445510	0.661336905 Hartree
69	H9 Val(1s)	0.756454299	0.101217166 Hartree
70	H9 Ryd(2s)	0.000535008	0.662576861 Hartree
71	H10 Val(1s)	0.750384469	0.099668407 Hartree
72	H10 Ryd(2s)	0.001445510	0.661336905 Hartree

Natural Hybrid Orbitals

Display Range		- / 72
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994434	-10.182726291 Hartree
2	CR(1)C2 s(100.00%)	1.999996043	-10.244134359 Hartree
3	CR(1)C3 s(100.00%)	1.999996479	-10.162047609 Hartree
4	CR(1)O6 s(100.00%)	1.999997666	-19.171305618 Hartree
5	LP(1)O6 s(45.59%)p1.19(54.33%)d0.00(0.08%)	1.980736144	-0.510720353 Hartree
6	LP(2)O6 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.874038370	-0.306718552 Hartree
7	BD(1)C1(C2) 1s(28.32%)p2.53(71.62%)d0.00(0.06%)	1.005973019	-0.060535843 Hartree
8	BD(1)C2(C1) 2s(33.81%)p1.96(66.13%)d0.00(0.05%)	0.997300600	-0.059952231 Hartree
9	BD(1)C1(H8) 1s(23.66%)p3.22(76.26%)d0.00(0.08%)	1.239131673	-0.115219215 Hartree
10	BD(1)H8(C1) 8s(100.00%)	0.750381014	0.100926326 Hartree
11	BD(1)C1(H9) 1s(24.36%)p3.10(75.56%)d0.00(0.08%)	1.233446492	-0.112457639 Hartree
12	BD(1)H9(C1) 9s(100.00%)	0.756454278	0.101118713 Hartree
13	BD(1)C1(H10) 1s(23.66%)p3.22(76.26%)d0.00(0.08%)	1.239131673	-0.115219215 Hartree
14	BD(1)H10(C1) 10s(100.00%)	0.750381014	0.100926326 Hartree
15	BD(1)C2(C3) 2s(42.14%)p1.37(57.81%)d0.00(0.05%)	1.024214106	0.007055348 Hartree
16	BD(1)C3(C2) 3s(38.96%)p1.56(60.95%)d0.00(0.09%)	0.983840613	0.038284241 Hartree
17	BD(2)C2(C3) 2s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.960965832	-0.100257832 Hartree
18	BD(2)C3(C2) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.172727722	-0.106817055 Hartree
19	BD(1)C2(O6) 2s(23.95%)p3.17(75.85%)d0.01(0.20%)	0.662952739	-0.006266555 Hartree
20	BD(1)O6(C2) 6s(34.17%)p1.92(65.69%)d0.00(0.14%)	1.362982068	-0.414103407 Hartree
21	BD(1)C3(H4) 3s(30.03%)p2.33(69.89%)d0.00(0.09%)	1.201559656	-0.093959116 Hartree
22	BD(1)H4(C3) 4s(100.00%)	0.787820633	0.094168359 Hartree
23	BD(1)C3(H5) 3s(30.94%)p2.23(68.97%)d0.00(0.08%)	1.215697608	-0.091437458 Hartree
24	BD(1)H5(C3) 5s(100.00%)	0.770694659	0.112431475 Hartree
25	BD(1)O6(H7) 6s(20.20%)p3.94(79.60%)d0.01(0.20%)	1.484181518	-0.400299613 Hartree
26	BD(1)H7(O6) 7s(100.00%)	0.513503083	0.139911864 Hartree
27	RY(1)C1 s(0.09%)p99.99(96.49%)d36.29(3.42%)	0.002688291	0.730667955 Hartree
28	RY(2)C1 s(0.00%)p1.00(30.38%)d2.29(69.62%)	0.000488483	1.641486313 Hartree
29	RY(3)C1 s(26.55%)p2.40(63.60%)d0.37(9.85%)	0.000216063	0.908139530 Hartree
30	RY(4)C1 s(35.52%)p0.42(15.02%)d1.39(49.46%)	0.000134174	1.735325981 Hartree
31	RY(5)C1 s(0.00%)p1.00(58.10%)d0.72(41.90%)	0.000102149	1.165639971 Hartree
32	RY(6)C1 s(51.10%)p0.06(2.83%)d0.90(46.06%)	0.000012776	2.753308469 Hartree
33	RY(7)C1 s(16.87%)p0.61(10.29%)d4.32(72.84%)	0.000004755	2.137066150 Hartree
34	RY(8)C1 s(30.84%)p0.19(5.93%)d2.05(63.22%)	0.000001349	2.231950912 Hartree
35	RY(9)C1 s(39.02%)p0.15(6.03%)d1.41(54.95%)	0.000000040	2.549788777 Hartree
36	RY(10)C1 s(0.00%)p1.00(11.63%)d7.60(88.37%)	0.000000000	1.759310769 Hartree
37	RY(1)C2 s(1.36%)p71.48(97.33%)d0.96(1.31%)	0.007194419	0.801696818 Hartree
38	RY(2)C2 s(1.68%)p45.41(76.33%)d13.08(21.99%)	0.002634334	1.246341300 Hartree
39	RY(3)C2 s(0.00%)p1.00(2.12%)d46.24(97.88%)	0.002081439	1.974953892 Hartree
40	RY(4)C2 s(0.00%)p1.00(73.43%)d0.36(26.57%)	0.001526104	0.974239085 Hartree
41	RY(5)C2 s(30.68%)p0.06(1.86%)d2.20(67.47%)	0.001075428	1.949619832 Hartree
42	RY(6)C2 s(13.27%)p1.09(14.42%)d5.45(72.32%)	0.000694567	1.999924916 Hartree
43	RY(7)C2 s(77.57%)p0.07(5.44%)d0.22(16.99%)	0.000150126	3.418784764 Hartree
44	RY(8)C2 s(71.21%)p0.06(4.25%)d0.34(24.53%)	0.000098316	2.237356688 Hartree
45	RY(9)C2 s(0.00%)p1.00(24.55%)d3.07(75.45%)	0.000000000	1.608475328 Hartree
46	RY(10)C2 s(4.33%)p0.13(0.58%)d21.97(95.09%)	0.000000437	2.296506534 Hartree
47	RY(1)C3 s(1.28%)p75.53(96.35%)d1.86(2.38%)	0.002765435	1.010910857 Hartree
48	RY(2)C3 s(0.00%)p1.00(94.31%)d0.06(5.69%)	0.000472487	0.654114304 Hartree
49	RY(3)C3 s(4.39%)p10.51(46.18%)d11.25(49.43%)	0.000193521	1.595546332 Hartree
50	RY(4)C3 s(13.23%)p3.06(40.45%)d3.50(46.32%)	0.000078760	1.473358122 Hartree
51	RY(5)C3 s(70.32%)p0.00(0.30%)d0.42(29.38%)	0.000040416	1.429544346 Hartree
52	RY(6)C3 s(0.00%)p1.00(0.79%)d99.99(99.21%)	0.000009906	1.697207067 Hartree
53	RY(7)C3 s(27.67%)p0.25(6.97%)d2.36(65.36%)	0.000004880	2.128698057 Hartree
54	RY(8)C3 s(75.66%)p0.06(4.90%)d0.26(19.44%)	0.000000959	3.566068051 Hartree
55	RY(9)C3 s(0.00%)p1.00(4.98%)d19.08(95.02%)	0.000000000	1.883266845 Hartree
56	RY(10)C3 s(7.53%)p0.67(5.04%)d11.62(87.43%)	0.000000404	2.134419428 Hartree
57	RY(1)H4 s(100.00%)	0.000808542	0.636209034 Hartree
58	RY(1)H5 s(100.00%)	0.000508083	0.634831831 Hartree
59	RY(1)O6 s(12.48%)p6.12(76.42%)d0.89(11.10%)	0.001418567	1.254132055 Hartree
60	RY(2)O6 s(0.00%)p1.00(88.27%)d0.13(11.73%)	0.001247623	1.030153995 Hartree
61	RY(3)O6 s(66.22%)p0.35(23.40%)d0.16(10.38%)	0.000064540	1.840776551 Hartree
62	RY(4)O6 s(15.00%)p1.44(21.65%)d4.22(63.34%)	0.000016442	2.117295513 Hartree
63	RY(5)O6 s(18.92%)p3.84(72.61%)d0.45(8.47%)	0.000014903	1.674129888 Hartree
64	RY(6)O6 s(0.00%)p1.00(1.31%)d75.11(98.69%)	0.000014442	1.773737107 Hartree
65	RY(7)O6 s(11.71%)p0.10(1.22%)d7.43(87.07%)	0.000002203	2.316822677 Hartree
66	RY(8)O6 s(73.12%)p0.04(2.84%)d0.33(24.04%)	0.000000624	3.097135456 Hartree
67	RY(9)O6 s(0.00%)p1.00(10.54%)d8.49(89.46%)	0.000000000	1.847325115 Hartree
68	RY(10)O6 s(2.58%)p0.87(2.24%)d36.87(95.18%)	0.000000333	2.248333484 Hartree
69	RY(1)H7 s(100.00%)	0.001701586	0.647872134 Hartree
70	RY(1)H8 s(100.00%)	0.001448965	0.660078986 Hartree
71	RY(1)H9 s(100.00%)	0.000535029	0.662675314 Hartree
72	RY(1)H10 s(100.00%)	0.001448965	0.660078986 Hartree

Natural Bond Orbitals

Display Range		- / 72
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	71	1.999994434	-10.182726291 Hartree
2	CR(1)C2	72	1.999996043	-10.244134359 Hartree
3	CR(1)C3	73	1.999996479	-10.162047609 Hartree
4	CR(1)O6	74	1.999997666	-19.171305618 Hartree
5	LP(1)O6	75	1.980736144	-0.510720353 Hartree
6	LP(2)O6	76	1.874038370	-0.306718552 Hartree
7	BD(1)C1-C2	77, 78	1.980916941	-0.547502298 Hartree
8	BD(1)C1-H8	79, 80	1.979978860	-0.465534916 Hartree
9	BD(1)C1-H9	81, 82	1.986241768	-0.470183723 Hartree
10	BD(1)C1-H10	83, 84	1.979978860	-0.465534916 Hartree
11	BD(1)C2-C3	85, 86	1.992071121	-0.622862612 Hartree
12	BD(2)C2-C3	87, 88	1.980857538	-0.262833344 Hartree
13	BD(1)C2-O6	89, 90	1.994247333	-0.782632483 Hartree
14	BD(1)C3-H4	91, 92	1.982421224	-0.475378274 Hartree
15	BD(1)C3-H5	93, 94	1.979804590	-0.471213669 Hartree
16	BD(1)O6-H7	95, 96	1.988528060	-0.678939296 Hartree
17	BD*(1)C1-C2		0.022356678	0.427014224 Hartree
18	BD*(1)C1-H8		0.009533827	0.451242028 Hartree
19	BD*(1)C1-H9		0.003659002	0.458844797 Hartree
20	BD*(1)C1-H10		0.009533827	0.451242028 Hartree
21	BD*(1)C2-C3		0.015983597	0.668202201 Hartree
22	BD*(2)C2-C3		0.152836016	0.055758457 Hartree
23	BD*(1)C2-O6		0.031687474	0.362262521 Hartree
24	BD*(1)C3-H4		0.006959065	0.475587517 Hartree
25	BD*(1)C3-H5		0.006587677	0.492207686 Hartree
26	BD*(1)O6-H7		0.009156541	0.418551547 Hartree
27	RY(1)C1	97	0.002688291	0.730667955 Hartree
28	RY(2)C1	98	0.000488483	1.641486313 Hartree
29	RY(3)C1	99	0.000216063	0.908139530 Hartree
30	RY(4)C1	100	0.000134174	1.735325981 Hartree
31	RY(5)C1	101	0.000102149	1.165639971 Hartree
32	RY(6)C1	102	0.000012776	2.753308469 Hartree
33	RY(7)C1	103	0.000004755	2.137066150 Hartree
34	RY(8)C1	104	0.000001349	2.231950912 Hartree
35	RY(9)C1	105	0.000000040	2.549788777 Hartree
36	RY(10)C1	106	0.000000000	1.759310769 Hartree
37	RY(1)C2	107	0.007194419	0.801696818 Hartree
38	RY(2)C2	108	0.002634334	1.246341300 Hartree
39	RY(3)C2	109	0.002081439	1.974953892 Hartree
40	RY(4)C2	110	0.001526104	0.974239085 Hartree
41	RY(5)C2	111	0.001075428	1.949619832 Hartree
42	RY(6)C2	112	0.000694567	1.999924916 Hartree
43	RY(7)C2	113	0.000150126	3.418784764 Hartree
44	RY(8)C2	114	0.000098316	2.237356688 Hartree
45	RY(9)C2	115	0.000000000	1.608475328 Hartree
46	RY(10)C2	116	0.000000437	2.296506534 Hartree
47	RY(1)C3	117	0.002765435	1.010910857 Hartree
48	RY(2)C3	118	0.000472487	0.654114304 Hartree
49	RY(3)C3	119	0.000193521	1.595546332 Hartree
50	RY(4)C3	120	0.000078760	1.473358122 Hartree
51	RY(5)C3	121	0.000040416	1.429544346 Hartree
52	RY(6)C3	122	0.000009906	1.697207067 Hartree
53	RY(7)C3	123	0.000004880	2.128698057 Hartree
54	RY(8)C3	124	0.000000959	3.566068051 Hartree
55	RY(9)C3	125	0.000000000	1.883266845 Hartree
56	RY(10)C3	126	0.000000404	2.134419428 Hartree
57	RY(1)H4	127	0.000808542	0.636209034 Hartree
58	RY(1)H5	128	0.000508083	0.634831831 Hartree
59	RY(1)O6	129	0.001418567	1.254132055 Hartree
60	RY(2)O6	130	0.001247623	1.030153995 Hartree
61	RY(3)O6	131	0.000064540	1.840776551 Hartree
62	RY(4)O6	132	0.000016442	2.117295513 Hartree
63	RY(5)O6	133	0.000014903	1.674129888 Hartree
64	RY(6)O6	134	0.000014442	1.773737107 Hartree
65	RY(7)O6	135	0.000002203	2.316822677 Hartree
66	RY(8)O6	136	0.000000624	3.097135456 Hartree
67	RY(9)O6	137	0.000000000	1.847325115 Hartree
68	RY(10)O6	138	0.000000333	2.248333484 Hartree
69	RY(1)H7	139	0.001701586	0.647872134 Hartree
70	RY(1)H8	140	0.001448965	0.660078986 Hartree
71	RY(1)H9	141	0.000535029	0.662675314 Hartree
72	RY(1)H10	142	0.001448965	0.660078986 Hartree

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