WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CH3NO
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-169.888843008 Hartree
Dipole Moment	3.8303 Debye
Server	batch (55457)
CPU time	17.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.362913
2	N	-0.698241
3	H	0.343825
4	H	0.336503
5	O	-0.447626
6	H	0.102626

Molecular Orbitals

Display Range		- / 51
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.11690 Hartree
2	-	2	-14.36575 Hartree
3	-	2	-10.28954 Hartree
4	-	2	-1.03157 Hartree
5	-	2	-0.90936 Hartree
6	-	2	-0.62727 Hartree
7	-	2	-0.55756 Hartree
8	-	2	-0.47938 Hartree
9	-	2	-0.40993 Hartree
10	-	2	-0.40083 Hartree
11	-	2	-0.27243 Hartree
12	-	2	-0.25479 Hartree
13	-	0	0.02974 Hartree
14	-	0	0.07210 Hartree
15	-	0	0.10848 Hartree
16	-	0	0.16331 Hartree
17	-	0	0.26883 Hartree
18	-	0	0.34260 Hartree
19	-	0	0.53536 Hartree
20	-	0	0.55334 Hartree
21	-	0	0.64888 Hartree
22	-	0	0.67854 Hartree
23	-	0	0.69595 Hartree
24	-	0	0.71108 Hartree
25	-	0	0.83960 Hartree
26	-	0	0.86043 Hartree
27	-	0	0.87034 Hartree
28	-	0	0.88559 Hartree
29	-	0	1.00652 Hartree
30	-	0	1.07508 Hartree
31	-	0	1.21267 Hartree
32	-	0	1.29134 Hartree
33	-	0	1.37540 Hartree
34	-	0	1.47462 Hartree
35	-	0	1.51611 Hartree
36	-	0	1.68472 Hartree
37	-	0	1.77737 Hartree
38	-	0	1.85083 Hartree
39	-	0	1.86871 Hartree
40	-	0	2.03407 Hartree
41	-	0	2.10009 Hartree
42	-	0	2.27213 Hartree
43	-	0	2.29121 Hartree
44	-	0	2.48725 Hartree
45	-	0	2.63073 Hartree
46	-	0	2.66340 Hartree
47	-	0	2.90944 Hartree
48	-	0	3.00655 Hartree
49	-	0	3.73566 Hartree
50	-	0	3.86149 Hartree
51	-	0	4.18144 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.50516
2	N	-0.86991
3	H	0.41630
4	H	0.41221
5	O	-0.60172
6	H	0.13796

Natural Atomic Orbitals

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997199	-10.289524979 Hartree
2	C1 Val(2s)	0.875347120	-0.124391154 Hartree
3	C1 Ryd(3s)	0.007354723	1.068835557 Hartree
4	C1 Ryd(4s)	0.000233114	3.587173564 Hartree
5	C1 Val(2p)	0.783110520	0.062272436 Hartree
6	C1 Ryd(3p)	0.015976963	0.624385533 Hartree
7	C1 Val(2p)	1.012352977	-0.033269428 Hartree
8	C1 Ryd(3p)	0.004256537	0.711315741 Hartree
9	C1 Val(2p)	0.784743659	-0.115560780 Hartree
10	C1 Ryd(3p)	0.001543012	0.536486469 Hartree
11	C1 Ryd(3d)	0.004286421	2.447748104 Hartree
12	C1 Ryd(3d)	0.002817203	2.119525070 Hartree
13	C1 Ryd(3d)	0.000569086	1.820648725 Hartree
14	C1 Ryd(3d)	0.001646185	2.383164182 Hartree
15	C1 Ryd(3d)	0.000603944	2.216339871 Hartree
16	N2 Cor(1s)	1.999999821	-14.365704886 Hartree
17	N2 Val(2s)	1.356100821	-0.480522062 Hartree
18	N2 Ryd(3s)	0.000695823	1.241201216 Hartree
19	N2 Ryd(4s)	0.000028927	3.722190462 Hartree
20	N2 Val(2p)	1.378020169	-0.226882385 Hartree
21	N2 Ryd(3p)	0.001666083	1.016178208 Hartree
22	N2 Val(2p)	1.379871171	-0.227695645 Hartree
23	N2 Ryd(3p)	0.001641617	0.933796943 Hartree
24	N2 Val(2p)	1.744691759	-0.264844506 Hartree
25	N2 Ryd(3p)	0.002966470	0.704000053 Hartree
26	N2 Ryd(3d)	0.001142459	2.291153602 Hartree
27	N2 Ryd(3d)	0.000164251	1.726848762 Hartree
28	N2 Ryd(3d)	0.000216031	1.741005130 Hartree
29	N2 Ryd(3d)	0.001186563	2.282830232 Hartree
30	N2 Ryd(3d)	0.001519648	2.105597333 Hartree
31	H3 Val(1s)	0.580662314	0.137956479 Hartree
32	H3 Ryd(2s)	0.003037359	0.569460035 Hartree
33	H4 Val(1s)	0.586215419	0.128875398 Hartree
34	H4 Ryd(2s)	0.001575451	0.547176354 Hartree
35	O5 Cor(1s)	1.999998966	-19.116735499 Hartree
36	O5 Val(2s)	1.710449092	-0.652710719 Hartree
37	O5 Ryd(3s)	0.001148257	1.729893344 Hartree
38	O5 Ryd(4s)	0.000029511	3.520735432 Hartree
39	O5 Val(2p)	1.574981219	-0.252789327 Hartree
40	O5 Ryd(3p)	0.000438108	1.211574779 Hartree
41	O5 Val(2p)	1.841265274	-0.235152307 Hartree
42	O5 Ryd(3p)	0.001973328	1.132424592 Hartree
43	O5 Val(2p)	1.457710372	-0.224055225 Hartree
44	O5 Ryd(3p)	0.000647174	1.009787492 Hartree
45	O5 Ryd(3d)	0.003665730	2.148452460 Hartree
46	O5 Ryd(3d)	0.003827069	2.020141742 Hartree
47	O5 Ryd(3d)	0.000103915	1.842953621 Hartree
48	O5 Ryd(3d)	0.004211270	2.413370496 Hartree
49	O5 Ryd(3d)	0.001268790	2.056336137 Hartree
50	H6 Val(1s)	0.858061737	0.026412324 Hartree
51	H6 Ryd(2s)	0.003979372	0.627270823 Hartree

Natural Hybrid Orbitals

Display Range		- / 51
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997199	-10.289524979 Hartree
2	CR(1)N2 s(100.00%)	1.999999821	-14.365704886 Hartree
3	CR(1)O5 s(100.00%)	1.999998966	-19.116735499 Hartree
4	LP(1)N2 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.746732945	-0.266317999 Hartree
5	LP(1)O5 s(60.03%)p0.67(39.92%)d0.00(0.05%)	1.983127234	-0.538513522 Hartree
6	LP(2)O5 s(0.01%)p1.00(99.80%)d0.00(0.19%)	1.851255030	-0.236366997 Hartree
7	BD(1)C1(N2) 1s(32.17%)p2.10(67.69%)d0.00(0.14%)	0.786701657	0.012965285 Hartree
8	BD(1)N2(C1) 2s(39.05%)p1.56(60.86%)d0.00(0.09%)	1.277715195	-0.276691149 Hartree
9	BD(1)C1(O5) 1s(0.00%)p1.00(99.74%)d0.00(0.26%)	0.785891215	-0.115384953 Hartree
10	BD(1)O5(C1) 5s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.461610606	-0.224396176 Hartree
11	BD(2)C1(O5) 1s(34.03%)p1.93(65.81%)d0.00(0.16%)	0.700466859	0.094914366 Hartree
12	BD(2)O5(C1) 5s(39.98%)p1.49(59.67%)d0.01(0.35%)	1.302901573	-0.360702109 Hartree
13	BD(1)C1(H6) 1s(33.99%)p1.94(65.90%)d0.00(0.11%)	1.194399938	-0.150036961 Hartree
14	BD(1)H6(C1) 6s(100.00%)	0.857895927	0.033432802 Hartree
15	BD(1)N2(H3) 2s(30.08%)p2.32(69.84%)d0.00(0.08%)	1.425347259	-0.321571078 Hartree
16	BD(1)H3(N2) 3s(100.00%)	0.580622575	0.143326880 Hartree
17	BD(1)N2(H4) 2s(30.74%)p2.25(69.17%)d0.00(0.09%)	1.416385005	-0.324334151 Hartree
18	BD(1)H4(N2) 4s(100.00%)	0.586201519	0.132012925 Hartree
19	RY(1)C1 s(4.70%)p18.71(87.98%)d1.55(7.31%)	0.013419038	0.785868718 Hartree
20	RY(2)C1 s(31.03%)p0.90(27.84%)d1.33(41.12%)	0.007570538	1.480749596 Hartree
21	RY(3)C1 s(0.00%)p1.00(5.94%)d15.84(94.06%)	0.003781744	2.009567478 Hartree
22	RY(4)C1 s(24.35%)p2.29(55.82%)d0.81(19.83%)	0.002398167	1.185004238 Hartree
23	RY(5)C1 s(55.04%)p0.24(13.14%)d0.58(31.82%)	0.000211571	2.895318950 Hartree
24	RY(6)C1 s(42.76%)p0.23(9.82%)d1.11(47.42%)	0.000000002	2.351909772 Hartree
25	RY(7)C1 s(0.00%)p1.00(93.65%)d0.07(6.35%)	0.000000000	0.642904114 Hartree
26	RY(8)C1 s(0.00%)p1.00(0.67%)d99.99(99.33%)	0.000000000	1.824012845 Hartree
27	RY(9)C1 s(35.61%)p0.05(1.73%)d1.76(62.66%)	0.000000081	1.955627240 Hartree
28	RY(10)C1 s(6.30%)p0.68(4.26%)d14.20(89.44%)	0.000000652	2.331253201 Hartree
29	RY(1)N2 s(18.01%)p4.19(75.43%)d0.36(6.56%)	0.001603732	1.321548560 Hartree
30	RY(2)N2 s(0.00%)p1.00(90.49%)d0.11(9.51%)	0.001305566	0.777468420 Hartree
31	RY(3)N2 s(57.09%)p0.36(20.39%)d0.39(22.53%)	0.000706123	1.518075393 Hartree
32	RY(4)N2 s(18.29%)p4.17(76.26%)d0.30(5.44%)	0.000113294	0.906347904 Hartree
33	RY(5)N2 s(24.72%)p0.05(1.32%)d2.99(73.96%)	0.000002577	2.480670799 Hartree
34	RY(6)N2 s(73.80%)p0.06(4.42%)d0.30(21.78%)	0.000000000	3.339664622 Hartree
35	RY(7)N2 s(0.00%)p1.00(7.38%)d12.55(92.62%)	0.000000000	1.673013974 Hartree
36	RY(8)N2 s(0.00%)p1.00(2.15%)d45.61(97.85%)	0.000000000	1.722845045 Hartree
37	RY(9)N2 s(4.63%)p4.38(20.27%)d16.21(75.10%)	0.000000030	1.826645964 Hartree
38	RY(10)N2 s(3.58%)p0.57(2.05%)d26.37(94.37%)	0.000000066	2.187491039 Hartree
39	RY(1)H3 s(100.00%)	0.003077098	0.564089634 Hartree
40	RY(1)H4 s(100.00%)	0.001589351	0.544038827 Hartree
41	RY(1)O5 s(2.36%)p41.10(96.94%)d0.30(0.70%)	0.001861306	1.178934369 Hartree
42	RY(2)O5 s(0.00%)p1.00(96.46%)d0.04(3.54%)	0.000677924	1.021607467 Hartree
43	RY(3)O5 s(39.08%)p1.37(53.50%)d0.19(7.42%)	0.000245658	1.520837711 Hartree
44	RY(4)O5 s(53.07%)p0.49(25.79%)d0.40(21.14%)	0.000036789	1.919868299 Hartree
45	RY(5)O5 s(14.04%)p0.86(12.05%)d5.27(73.92%)	0.000002927	2.079965460 Hartree
46	RY(6)O5 s(42.94%)p0.19(8.19%)d1.14(48.87%)	0.000000055	2.293106510 Hartree
47	RY(7)O5 s(0.00%)p1.00(2.36%)d41.28(97.64%)	0.000000000	2.024194166 Hartree
48	RY(8)O5 s(0.00%)p1.00(1.45%)d67.99(98.55%)	0.000000000	1.827422173 Hartree
49	RY(9)O5 s(44.35%)p0.08(3.46%)d1.18(52.19%)	0.000000005	3.093586313 Hartree
50	RY(10)O5 s(4.15%)p0.16(0.68%)d22.94(95.18%)	0.000000000	2.121418853 Hartree
51	RY(1)H6 s(100.00%)	0.004145182	0.620250345 Hartree

Natural Bond Orbitals

Display Range		- / 51
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999997199	-10.289524979 Hartree
2	CR(1)N2	2	1.999999821	-14.365704886 Hartree
3	CR(1)O5	3	1.999998966	-19.116735499 Hartree
4	LP(1)N2	4	1.746732945	-0.266317999 Hartree
5	LP(1)O5	5	1.983127234	-0.538513522 Hartree
6	LP(2)O5	6	1.851255030	-0.236366997 Hartree
7	BD(1)C1-N2	7, 8	1.997523020	-0.737547493 Hartree
8	BD(1)C1-O5	9, 10	1.998694434	-0.358606862 Hartree
9	BD(2)C1-O5	11, 12	1.996867439	-0.886014897 Hartree
10	BD(1)C1-H6	13, 14	1.984634406	-0.519614953 Hartree
11	BD(1)N2-H3	15, 16	1.991773512	-0.633246420 Hartree
12	BD(1)N2-H4	17, 18	1.992360517	-0.643157423 Hartree
13	BD*(1)C1-N2		0.066893832	0.473821629 Hartree
14	BD*(1)C1-O5		0.248807387	0.018825734 Hartree
15	BD*(2)C1-O5		0.006500993	0.620227155 Hartree
16	BD*(1)C1-H6		0.067661459	0.403010793 Hartree
17	BD*(1)N2-H3		0.014196322	0.455002222 Hartree
18	BD*(1)N2-H4		0.010226007	0.450836198 Hartree
19	RY(1)C1	19	0.013419038	0.785868718 Hartree
20	RY(2)C1	20	0.007570538	1.480749596 Hartree
21	RY(3)C1	21	0.003781744	2.009567478 Hartree
22	RY(4)C1	22	0.002398167	1.185004238 Hartree
23	RY(5)C1	23	0.000211571	2.895318950 Hartree
24	RY(6)C1	24	0.000000002	2.351909772 Hartree
25	RY(7)C1	25	0.000000000	0.642904114 Hartree
26	RY(8)C1	26	0.000000000	1.824012845 Hartree
27	RY(9)C1	27	0.000000081	1.955627240 Hartree
28	RY(10)C1	28	0.000000652	2.331253201 Hartree
29	RY(1)N2	29	0.001603732	1.321548560 Hartree
30	RY(2)N2	30	0.001305566	0.777468420 Hartree
31	RY(3)N2	31	0.000706123	1.518075393 Hartree
32	RY(4)N2	32	0.000113294	0.906347904 Hartree
33	RY(5)N2	33	0.000002577	2.480670799 Hartree
34	RY(6)N2	34	0.000000000	3.339664622 Hartree
35	RY(7)N2	35	0.000000000	1.673013974 Hartree
36	RY(8)N2	36	0.000000000	1.722845045 Hartree
37	RY(9)N2	37	0.000000030	1.826645964 Hartree
38	RY(10)N2	38	0.000000066	2.187491039 Hartree
39	RY(1)H3	39	0.003077098	0.564089634 Hartree
40	RY(1)H4	40	0.001589351	0.544038827 Hartree
41	RY(1)O5	41	0.001861306	1.178934369 Hartree
42	RY(2)O5	42	0.000677924	1.021607467 Hartree
43	RY(3)O5	43	0.000245658	1.520837711 Hartree
44	RY(4)O5	44	0.000036789	1.919868299 Hartree
45	RY(5)O5	45	0.000002927	2.079965460 Hartree
46	RY(6)O5	46	0.000000055	2.293106510 Hartree
47	RY(7)O5	47	0.000000000	2.024194166 Hartree
48	RY(8)O5	48	0.000000000	1.827422173 Hartree
49	RY(9)O5	49	0.000000005	3.093586313 Hartree
50	RY(10)O5	50	0.000000000	2.121418853 Hartree
51	RY(1)H6	51	0.004145182	0.620250345 Hartree

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