WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C3H7O(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-193.720072973 Hartree
Dipole Moment	3.4214 Debye
Server	batch (390330)
CPU time	5.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.417313
2	C	0.307048
3	C	-0.417313
4	H	0.078417
5	H	0.033048
6	H	0.071941
7	O	-0.751327
8	H	-0.087908
9	H	0.078417
10	H	0.071941
11	H	0.033048

Molecular Orbitals

Display Range		- / 74
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-18.78047 Hartree
2	-	2	-9.99475 Hartree
3	-	2	-9.96888 Hartree
4	-	2	-9.96887 Hartree
5	-	2	-0.67560 Hartree
6	-	2	-0.51592 Hartree
7	-	2	-0.47563 Hartree
8	-	2	-0.32368 Hartree
9	-	2	-0.23487 Hartree
10	-	2	-0.21130 Hartree
11	-	2	-0.20280 Hartree
12	-	2	-0.18411 Hartree
13	-	2	-0.12761 Hartree
14	-	2	-0.12395 Hartree
15	-	2	-0.09212 Hartree
16	-	2	0.05966 Hartree
17	-	2	0.06004 Hartree
18	-	0	0.28056 Hartree
19	-	0	0.33062 Hartree
20	-	0	0.33141 Hartree
21	-	0	0.33563 Hartree
22	-	0	0.36266 Hartree
23	-	0	0.37271 Hartree
24	-	0	0.37610 Hartree
25	-	0	0.43470 Hartree
26	-	0	0.47235 Hartree
27	-	0	0.52018 Hartree
28	-	0	0.70843 Hartree
29	-	0	0.74413 Hartree
30	-	0	0.79322 Hartree
31	-	0	0.80046 Hartree
32	-	0	0.82643 Hartree
33	-	0	0.87500 Hartree
34	-	0	0.92209 Hartree
35	-	0	0.94490 Hartree
36	-	0	0.95887 Hartree
37	-	0	1.02719 Hartree
38	-	0	1.07827 Hartree
39	-	0	1.08858 Hartree
40	-	0	1.09619 Hartree
41	-	0	1.10946 Hartree
42	-	0	1.12507 Hartree
43	-	0	1.15411 Hartree
44	-	0	1.18338 Hartree
45	-	0	1.20697 Hartree
46	-	0	1.34022 Hartree
47	-	0	1.35520 Hartree
48	-	0	1.56126 Hartree
49	-	0	1.62651 Hartree
50	-	0	1.68111 Hartree
51	-	0	1.71018 Hartree
52	-	0	1.90066 Hartree
53	-	0	1.96970 Hartree
54	-	0	1.98696 Hartree
55	-	0	2.02715 Hartree
56	-	0	2.13248 Hartree
57	-	0	2.17158 Hartree
58	-	0	2.23370 Hartree
59	-	0	2.25533 Hartree
60	-	0	2.33249 Hartree
61	-	0	2.41759 Hartree
62	-	0	2.42022 Hartree
63	-	0	2.44310 Hartree
64	-	0	2.45539 Hartree
65	-	0	2.52497 Hartree
66	-	0	2.72579 Hartree
67	-	0	2.76601 Hartree
68	-	0	2.89057 Hartree
69	-	0	3.03246 Hartree
70	-	0	3.17364 Hartree
71	-	0	4.02469 Hartree
72	-	0	4.36220 Hartree
73	-	0	4.47833 Hartree
74	-	0	4.71825 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.70524
2	C	0.17373
3	C	-0.70524
4	H	0.19889
5	H	0.16581
6	H	0.18601
7	O	-0.92420
8	H	0.05952
9	H	0.19889
10	H	0.18601
11	H	0.16581

Natural Atomic Orbitals

Display Range		- / 74
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994838	-9.968834684 Hartree
2	C1 Val(2s)	1.144391139	0.009828413 Hartree
3	C1 Ryd(3s)	0.000852520	1.496652557 Hartree
4	C1 Ryd(4s)	0.000014776	4.390099339 Hartree
5	C1 Val(2p)	1.194756616	0.129984782 Hartree
6	C1 Ryd(3p)	0.001613872	0.872180283 Hartree
7	C1 Val(2p)	1.173606291	0.134491222 Hartree
8	C1 Ryd(3p)	0.001127075	0.833090399 Hartree
9	C1 Val(2p)	1.182003352	0.131846403 Hartree
10	C1 Ryd(3p)	0.002586063	0.817657681 Hartree
11	C1 Ryd(3d)	0.001622812	2.369893298 Hartree
12	C1 Ryd(3d)	0.000178324	2.033453561 Hartree
13	C1 Ryd(3d)	0.000967603	2.398027613 Hartree
14	C1 Ryd(3d)	0.000267247	2.116201911 Hartree
15	C1 Ryd(3d)	0.001258357	2.289009554 Hartree
16	C2 Cor(1s)	1.999994673	-9.994708912 Hartree
17	C2 Val(2s)	0.914658559	0.107353259 Hartree
18	C2 Ryd(3s)	0.005975217	1.530531048 Hartree
19	C2 Ryd(4s)	0.000077183	4.594623097 Hartree
20	C2 Val(2p)	0.992310532	0.209084683 Hartree
21	C2 Ryd(3p)	0.009303394	1.062645173 Hartree
22	C2 Val(2p)	0.920552469	0.217666246 Hartree
23	C2 Ryd(3p)	0.010111677	0.902198336 Hartree
24	C2 Val(2p)	0.959374779	0.202527797 Hartree
25	C2 Ryd(3p)	0.005648647	0.909394478 Hartree
26	C2 Ryd(3d)	0.001216192	2.522112310 Hartree
27	C2 Ryd(3d)	0.001196314	2.240138986 Hartree
28	C2 Ryd(3d)	0.002030578	2.526384542 Hartree
29	C2 Ryd(3d)	0.002970165	2.376281915 Hartree
30	C2 Ryd(3d)	0.000845381	2.382127712 Hartree
31	C3 Cor(1s)	1.999994838	-9.968834684 Hartree
32	C3 Val(2s)	1.144391139	0.009828413 Hartree
33	C3 Ryd(3s)	0.000852520	1.496652557 Hartree
34	C3 Ryd(4s)	0.000014776	4.390099339 Hartree
35	C3 Val(2p)	1.194756616	0.129984782 Hartree
36	C3 Ryd(3p)	0.001613872	0.872180283 Hartree
37	C3 Val(2p)	1.173606291	0.134491222 Hartree
38	C3 Ryd(3p)	0.001127075	0.833090399 Hartree
39	C3 Val(2p)	1.182003352	0.131846403 Hartree
40	C3 Ryd(3p)	0.002586063	0.817657681 Hartree
41	C3 Ryd(3d)	0.001622812	2.369893298 Hartree
42	C3 Ryd(3d)	0.000178324	2.033453561 Hartree
43	C3 Ryd(3d)	0.000967603	2.398027613 Hartree
44	C3 Ryd(3d)	0.000267247	2.116201911 Hartree
45	C3 Ryd(3d)	0.001258357	2.289009554 Hartree
46	H4 Val(1s)	0.798228071	0.277047260 Hartree
47	H4 Ryd(2s)	0.002881066	0.846748145 Hartree
48	H5 Val(1s)	0.829666235	0.248047289 Hartree
49	H5 Ryd(2s)	0.004525005	0.849813821 Hartree
50	H6 Val(1s)	0.809575069	0.267851595 Hartree
51	H6 Ryd(2s)	0.004411534	0.860328189 Hartree
52	O7 Cor(1s)	1.999998598	-18.780419200 Hartree
53	O7 Val(2s)	1.724820747	-0.359411302 Hartree
54	O7 Ryd(3s)	0.001296735	1.758018790 Hartree
55	O7 Ryd(4s)	0.000005231	3.697210865 Hartree
56	O7 Val(2p)	1.643104035	0.066540497 Hartree
57	O7 Ryd(3p)	0.000924181	1.439338310 Hartree
58	O7 Val(2p)	1.694297998	0.066629148 Hartree
59	O7 Ryd(3p)	0.001054271	1.429384795 Hartree
60	O7 Val(2p)	1.849671346	0.072139094 Hartree
61	O7 Ryd(3p)	0.001680357	1.359550920 Hartree
62	O7 Ryd(3d)	0.002458202	2.678041685 Hartree
63	O7 Ryd(3d)	0.001160820	2.279521871 Hartree
64	O7 Ryd(3d)	0.000892336	2.254607615 Hartree
65	O7 Ryd(3d)	0.001988491	2.357651636 Hartree
66	O7 Ryd(3d)	0.000849668	2.334121469 Hartree
67	H8 Val(1s)	0.932171359	0.233748785 Hartree
68	H8 Ryd(2s)	0.008304139	0.934690551 Hartree
69	H9 Val(1s)	0.798228071	0.277047260 Hartree
70	H9 Ryd(2s)	0.002881066	0.846748145 Hartree
71	H10 Val(1s)	0.809575069	0.267851595 Hartree
72	H10 Ryd(2s)	0.004411534	0.860328189 Hartree
73	H11 Val(1s)	0.829666235	0.248047289 Hartree
74	H11 Ryd(2s)	0.004525005	0.849813821 Hartree

Natural Hybrid Orbitals

Display Range		- / 74
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994838	-9.968834684 Hartree
2	CR(1)C2 s(100.00%)	1.999994673	-9.994708912 Hartree
3	CR(1)C3 s(100.00%)	1.999994838	-9.968834684 Hartree
4	CR(1)O7 s(100.00%)	1.999998598	-18.780419200 Hartree
5	LP(1)O7 s(64.52%)p0.55(35.46%)d0.00(0.02%)	1.980566005	-0.258151448 Hartree
6	LP(2)O7 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.851748766	0.071085601 Hartree
7	LP(3)O7 s(0.03%)p99.99(99.86%)d3.37(0.11%)	1.827557607	0.071984907 Hartree
8	BD(1)C1(C2) 1s(30.28%)p2.30(69.68%)d0.00(0.03%)	1.118206291	0.125138208 Hartree
9	BD(1)C2(C1) 2s(25.11%)p2.98(74.82%)d0.00(0.07%)	0.949831848	0.175005876 Hartree
10	BD(1)C1(H9) 1s(23.17%)p3.31(76.74%)d0.00(0.09%)	1.201343156	0.099881909 Hartree
11	BD(1)H9(C1) 9s(100.00%)	0.798225697	0.278047782 Hartree
12	BD(1)C1(H10) 1s(23.03%)p3.34(76.88%)d0.00(0.09%)	1.197720994	0.097154390 Hartree
13	BD(1)H10(C1) 10s(100.00%)	0.809552374	0.270896884 Hartree
14	BD(1)C1(H11) 1s(23.48%)p3.25(76.42%)d0.00(0.09%)	1.181973011	0.095688751 Hartree
15	BD(1)H11(C1) 11s(100.00%)	0.829632321	0.251638243 Hartree
16	BD(1)C2(C3) 2s(25.11%)p2.98(74.82%)d0.00(0.07%)	0.949831848	0.175005876 Hartree
17	BD(1)C3(C2) 3s(30.28%)p2.30(69.68%)d0.00(0.03%)	1.118206291	0.125138208 Hartree
18	BD(1)C2(O7) 2s(28.36%)p2.52(71.52%)d0.00(0.12%)	0.743843646	0.288879566 Hartree
19	BD(1)O7(C2) 7s(35.49%)p1.81(64.28%)d0.01(0.23%)	1.260878274	-0.033511400 Hartree
20	BD(1)C2(H8) 2s(21.44%)p3.66(78.45%)d0.01(0.11%)	1.152282424	0.126123535 Hartree
21	BD(1)H8(C2) 8s(100.00%)	0.931658324	0.245270805 Hartree
22	BD(1)C3(H4) 3s(23.17%)p3.31(76.74%)d0.00(0.09%)	1.201343156	0.099881909 Hartree
23	BD(1)H4(C3) 4s(100.00%)	0.798225697	0.278047782 Hartree
24	BD(1)C3(H5) 3s(23.48%)p3.25(76.42%)d0.00(0.09%)	1.181973011	0.095688751 Hartree
25	BD(1)H5(C3) 5s(100.00%)	0.829632321	0.251638243 Hartree
26	BD(1)C3(H6) 3s(23.03%)p3.34(76.88%)d0.00(0.09%)	1.197720994	0.097154390 Hartree
27	BD(1)H6(C3) 6s(100.00%)	0.809552374	0.270896884 Hartree
28	RY(1)C1 s(19.62%)p4.05(79.46%)d0.05(0.93%)	0.003436884	1.023721783 Hartree
29	RY(2)C1 s(2.28%)p37.63(85.82%)d5.22(11.90%)	0.001061919	1.051542024 Hartree
30	RY(3)C1 s(6.30%)p11.07(69.71%)d3.81(23.99%)	0.000976859	1.194516945 Hartree
31	RY(4)C1 s(6.37%)p1.62(10.33%)d13.07(83.30%)	0.000318389	2.070753177 Hartree
32	RY(5)C1 s(13.23%)p0.95(12.59%)d5.60(74.17%)	0.000128966	2.072064008 Hartree
33	RY(6)C1 s(50.88%)p0.63(32.20%)d0.33(16.91%)	0.000056732	1.794206814 Hartree
34	RY(7)C1 s(1.64%)p1.02(1.67%)d58.97(96.69%)	0.000015257	2.181503031 Hartree
35	RY(8)C1 s(4.96%)p0.43(2.14%)d18.74(92.90%)	0.000006866	2.083742355 Hartree
36	RY(9)C1 s(5.41%)p0.50(2.73%)d16.98(91.87%)	0.000000694	2.313633163 Hartree
37	RY(10)C1 s(89.34%)p0.04(3.62%)d0.08(7.04%)	0.000000029	3.818870458 Hartree
38	RY(1)C2 s(13.51%)p6.19(83.69%)d0.21(2.80%)	0.013281597	0.987402708 Hartree
39	RY(2)C2 s(0.00%)p1.00(70.56%)d0.42(29.44%)	0.008007594	1.343677584 Hartree
40	RY(3)C2 s(13.63%)p3.38(46.01%)d2.96(40.37%)	0.005976259	1.577524171 Hartree
41	RY(4)C2 s(28.51%)p1.57(44.79%)d0.94(26.70%)	0.001966768	1.640945183 Hartree
42	RY(5)C2 s(0.00%)p1.00(28.90%)d2.46(71.10%)	0.000775193	2.073817968 Hartree
43	RY(6)C2 s(4.46%)p0.08(0.36%)d21.35(95.18%)	0.000298249	2.469295875 Hartree
44	RY(7)C2 s(0.00%)p1.00(0.64%)d99.99(99.36%)	0.000104427	2.251844469 Hartree
45	RY(8)C2 s(83.41%)p0.01(1.08%)d0.19(15.50%)	0.000069917	4.184322172 Hartree
46	RY(9)C2 s(35.99%)p0.47(16.82%)d1.31(47.19%)	0.000001308	1.918021092 Hartree
47	RY(10)C2 s(20.47%)p0.37(7.54%)d3.52(71.99%)	0.000000010	2.571203508 Hartree
48	RY(1)C3 s(19.62%)p4.05(79.46%)d0.05(0.93%)	0.003436884	1.023721783 Hartree
49	RY(2)C3 s(2.28%)p37.63(85.82%)d5.22(11.90%)	0.001061919	1.051542024 Hartree
50	RY(3)C3 s(6.30%)p11.07(69.71%)d3.81(23.99%)	0.000976859	1.194516945 Hartree
51	RY(4)C3 s(6.37%)p1.62(10.33%)d13.07(83.30%)	0.000318389	2.070753177 Hartree
52	RY(5)C3 s(13.23%)p0.95(12.59%)d5.60(74.17%)	0.000128966	2.072064008 Hartree
53	RY(6)C3 s(50.88%)p0.63(32.20%)d0.33(16.91%)	0.000056732	1.794206814 Hartree
54	RY(7)C3 s(1.64%)p1.02(1.67%)d58.97(96.69%)	0.000015257	2.181503031 Hartree
55	RY(8)C3 s(4.96%)p0.43(2.14%)d18.74(92.90%)	0.000006866	2.083742355 Hartree
56	RY(9)C3 s(5.41%)p0.50(2.73%)d16.98(91.87%)	0.000000694	2.313633157 Hartree
57	RY(10)C3 s(89.34%)p0.04(3.62%)d0.08(7.04%)	0.000000029	3.818870463 Hartree
58	RY(1)H4 s(100.00%)	0.002883440	0.845747623 Hartree
59	RY(1)H5 s(100.00%)	0.004558918	0.846222867 Hartree
60	RY(1)H6 s(100.00%)	0.004434228	0.857282901 Hartree
61	RY(1)O7 s(1.48%)p65.67(97.16%)d0.92(1.36%)	0.001723688	1.364401038 Hartree
62	RY(2)O7 s(0.00%)p1.00(97.99%)d0.02(2.01%)	0.001650219	1.343470485 Hartree
63	RY(3)O7 s(49.88%)p0.66(32.88%)d0.35(17.23%)	0.000037560	2.147332899 Hartree
64	RY(4)O7 s(5.24%)p3.37(17.66%)d14.72(77.11%)	0.000027222	2.373320286 Hartree
65	RY(5)O7 s(48.42%)p0.49(23.95%)d0.57(27.63%)	0.000005150	1.645961466 Hartree
66	RY(6)O7 s(0.00%)p1.00(1.37%)d71.99(98.63%)	0.000004563	2.343911225 Hartree
67	RY(7)O7 s(3.73%)p4.24(15.82%)d21.57(80.45%)	0.000003923	2.094437759 Hartree
68	RY(8)O7 s(0.00%)p1.00(0.75%)d99.99(99.25%)	0.000001311	2.207352189 Hartree
69	RY(9)O7 s(90.48%)p0.07(6.26%)d0.04(3.26%)	0.000000111	3.741603937 Hartree
70	RY(10)O7 s(0.72%)p9.30(6.67%)d99.99(92.61%)	0.000000018	2.320146449 Hartree
71	RY(1)H8 s(100.00%)	0.008817174	0.923168531 Hartree
72	RY(1)H9 s(100.00%)	0.002883440	0.845747623 Hartree
73	RY(1)H10 s(100.00%)	0.004434228	0.857282901 Hartree
74	RY(1)H11 s(100.00%)	0.004558918	0.846222867 Hartree

Natural Bond Orbitals

Display Range		- / 74
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	819	1.999994838	-9.968834684 Hartree
2	CR(1)C2	820	1.999994673	-9.994708912 Hartree
3	CR(1)C3	821	1.999994838	-9.968834684 Hartree
4	CR(1)O7	822	1.999998598	-18.780419200 Hartree
5	LP(1)O7	823	1.980566005	-0.258151448 Hartree
6	LP(2)O7	824	1.851748766	0.071085601 Hartree
7	LP(3)O7	825	1.827557607	0.071984907 Hartree
8	BD(1)C1-C2	826, 827	1.987757653	-0.268071499 Hartree
9	BD(1)C1-H9	828, 829	1.991728646	-0.261016799 Hartree
10	BD(1)C1-H10	830, 831	1.992438092	-0.261172952 Hartree
11	BD(1)C1-H11	832, 833	1.994026281	-0.268734059 Hartree
12	BD(1)C2-C3	834, 835	1.987757653	-0.268071499 Hartree
13	BD(1)C2-O7	836, 837	1.994093953	-0.485786673 Hartree
14	BD(1)C2-H8	838, 839	1.971657196	-0.203067177 Hartree
15	BD(1)C3-H4	840, 841	1.991728646	-0.261016799 Hartree
16	BD(1)C3-H5	842, 843	1.994026281	-0.268734059 Hartree
17	BD(1)C3-H6	844, 845	1.992438092	-0.261172952 Hartree
18	BD*(1)C1-C2		0.080280486	0.568215583 Hartree
19	BD*(1)C1-H9		0.007840208	0.638946490 Hartree
20	BD*(1)C1-H10		0.014835276	0.629224225 Hartree
21	BD*(1)C1-H11		0.017579050	0.616061053 Hartree
22	BD*(1)C2-C3		0.080280486	0.568215583 Hartree
23	BD*(1)C2-O7		0.010627967	0.741154840 Hartree
24	BD*(1)C2-H8		0.112283552	0.574461516 Hartree
25	BD*(1)C3-H4		0.007840208	0.638946490 Hartree
26	BD*(1)C3-H5		0.017579050	0.616061053 Hartree
27	BD*(1)C3-H6		0.014835276	0.629224225 Hartree
28	RY(1)C1	846	0.003436884	1.023721783 Hartree
29	RY(2)C1	847	0.001061919	1.051542024 Hartree
30	RY(3)C1	848	0.000976859	1.194516945 Hartree
31	RY(4)C1	849	0.000318389	2.070753177 Hartree
32	RY(5)C1	850	0.000128966	2.072064008 Hartree
33	RY(6)C1	851	0.000056732	1.794206814 Hartree
34	RY(7)C1	852	0.000015257	2.181503031 Hartree
35	RY(8)C1	853	0.000006866	2.083742355 Hartree
36	RY(9)C1	854	0.000000694	2.313633163 Hartree
37	RY(10)C1	855	0.000000029	3.818870458 Hartree
38	RY(1)C2	856	0.013281597	0.987402708 Hartree
39	RY(2)C2	857	0.008007594	1.343677584 Hartree
40	RY(3)C2	858	0.005976259	1.577524171 Hartree
41	RY(4)C2	859	0.001966768	1.640945183 Hartree
42	RY(5)C2	860	0.000775193	2.073817968 Hartree
43	RY(6)C2	861	0.000298249	2.469295875 Hartree
44	RY(7)C2	862	0.000104427	2.251844469 Hartree
45	RY(8)C2	863	0.000069917	4.184322172 Hartree
46	RY(9)C2	864	0.000001308	1.918021092 Hartree
47	RY(10)C2	865	0.000000010	2.571203508 Hartree
48	RY(1)C3	866	0.003436884	1.023721783 Hartree
49	RY(2)C3	867	0.001061919	1.051542024 Hartree
50	RY(3)C3	868	0.000976859	1.194516945 Hartree
51	RY(4)C3	869	0.000318389	2.070753177 Hartree
52	RY(5)C3	870	0.000128966	2.072064008 Hartree
53	RY(6)C3	871	0.000056732	1.794206814 Hartree
54	RY(7)C3	872	0.000015257	2.181503031 Hartree
55	RY(8)C3	873	0.000006866	2.083742355 Hartree
56	RY(9)C3	874	0.000000694	2.313633157 Hartree
57	RY(10)C3	875	0.000000029	3.818870463 Hartree
58	RY(1)H4	876	0.002883440	0.845747623 Hartree
59	RY(1)H5	877	0.004558918	0.846222867 Hartree
60	RY(1)H6	878	0.004434228	0.857282901 Hartree
61	RY(1)O7	879	0.001723688	1.364401038 Hartree
62	RY(2)O7	880	0.001650219	1.343470485 Hartree
63	RY(3)O7	881	0.000037560	2.147332899 Hartree
64	RY(4)O7	882	0.000027222	2.373320286 Hartree
65	RY(5)O7	883	0.000005150	1.645961466 Hartree
66	RY(6)O7	884	0.000004563	2.343911225 Hartree
67	RY(7)O7	885	0.000003923	2.094437759 Hartree
68	RY(8)O7	886	0.000001311	2.207352189 Hartree
69	RY(9)O7	887	0.000000111	3.741603937 Hartree
70	RY(10)O7	888	0.000000018	2.320146449 Hartree
71	RY(1)H8	889	0.008817174	0.923168531 Hartree
72	RY(1)H9	890	0.002883440	0.845747623 Hartree
73	RY(1)H10	891	0.004434228	0.857282901 Hartree
74	RY(1)H11	892	0.004558918	0.846222867 Hartree

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