WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H5NO
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-209.212203134 Hartree
Dipole Moment	3.7099 Debye
Server	batch (272428)
CPU time	26.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.530372
2	C	0.578521
3	N	-0.738827
4	H	0.339862
5	H	0.331933
6	O	-0.494982
7	H	0.188194
8	H	0.140902
9	H	0.184768

Molecular Orbitals

Display Range		- / 70
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.10313 Hartree
2	-	2	-14.35614 Hartree
3	-	2	-10.28719 Hartree
4	-	2	-10.19094 Hartree
5	-	2	-1.02363 Hartree
6	-	2	-0.89984 Hartree
7	-	2	-0.73562 Hartree
8	-	2	-0.58724 Hartree
9	-	2	-0.53806 Hartree
10	-	2	-0.46511 Hartree
11	-	2	-0.44146 Hartree
12	-	2	-0.40002 Hartree
13	-	2	-0.39325 Hartree
14	-	2	-0.36179 Hartree
15	-	2	-0.26360 Hartree
16	-	2	-0.24350 Hartree
17	-	0	0.03480 Hartree
18	-	0	0.06957 Hartree
19	-	0	0.12127 Hartree
20	-	0	0.13291 Hartree
21	-	0	0.16765 Hartree
22	-	0	0.18075 Hartree
23	-	0	0.22713 Hartree
24	-	0	0.31028 Hartree
25	-	0	0.39056 Hartree
26	-	0	0.52948 Hartree
27	-	0	0.53508 Hartree
28	-	0	0.58232 Hartree
29	-	0	0.63173 Hartree
30	-	0	0.65796 Hartree
31	-	0	0.67450 Hartree
32	-	0	0.70189 Hartree
33	-	0	0.72623 Hartree
34	-	0	0.77024 Hartree
35	-	0	0.84993 Hartree
36	-	0	0.87392 Hartree
37	-	0	0.88289 Hartree
38	-	0	0.89365 Hartree
39	-	0	0.92336 Hartree
40	-	0	0.95040 Hartree
41	-	0	1.04458 Hartree
42	-	0	1.10073 Hartree
43	-	0	1.20001 Hartree
44	-	0	1.25889 Hartree
45	-	0	1.34791 Hartree
46	-	0	1.35341 Hartree
47	-	0	1.44466 Hartree
48	-	0	1.62756 Hartree
49	-	0	1.70495 Hartree
50	-	0	1.76559 Hartree
51	-	0	1.82133 Hartree
52	-	0	1.82583 Hartree
53	-	0	1.87922 Hartree
54	-	0	1.96920 Hartree
55	-	0	2.02267 Hartree
56	-	0	2.12973 Hartree
57	-	0	2.21242 Hartree
58	-	0	2.22290 Hartree
59	-	0	2.26265 Hartree
60	-	0	2.39367 Hartree
61	-	0	2.43771 Hartree
62	-	0	2.59163 Hartree
63	-	0	2.65289 Hartree
64	-	0	2.80525 Hartree
65	-	0	2.97387 Hartree
66	-	0	3.06567 Hartree
67	-	0	3.78629 Hartree
68	-	0	4.01604 Hartree
69	-	0	4.16198 Hartree
70	-	0	4.46885 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.77410
2	C	0.68559
3	N	-0.86466
4	H	0.41733
5	H	0.40889
6	O	-0.62205
7	H	0.26264
8	H	0.22665
9	H	0.25970

Natural Atomic Orbitals

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994512	-10.190900877 Hartree
2	C1 Val(2s)	1.141072002	-0.210176721 Hartree
3	C1 Ryd(3s)	0.000331746	1.354972597 Hartree
4	C1 Ryd(4s)	0.000018297	4.141666137 Hartree
5	C1 Val(2p)	1.134532108	-0.085527201 Hartree
6	C1 Ryd(3p)	0.001194518	0.548903353 Hartree
7	C1 Val(2p)	1.229460395	-0.091115253 Hartree
8	C1 Ryd(3p)	0.001799378	0.668327499 Hartree
9	C1 Val(2p)	1.261102299	-0.100609809 Hartree
10	C1 Ryd(3p)	0.000438788	0.614013630 Hartree
11	C1 Ryd(3d)	0.000423387	2.029250712 Hartree
12	C1 Ryd(3d)	0.000756652	1.990981948 Hartree
13	C1 Ryd(3d)	0.000704598	1.929766287 Hartree
14	C1 Ryd(3d)	0.001263017	2.182447993 Hartree
15	C1 Ryd(3d)	0.001007680	2.073232176 Hartree
16	C2 Cor(1s)	1.999996569	-10.287166168 Hartree
17	C2 Val(2s)	0.792544854	-0.078332489 Hartree
18	C2 Ryd(3s)	0.004188148	1.320161858 Hartree
19	C2 Ryd(4s)	0.000298243	3.490869479 Hartree
20	C2 Val(2p)	0.924804871	0.001420249 Hartree
21	C2 Ryd(3p)	0.008200079	0.755862995 Hartree
22	C2 Val(2p)	0.767807351	0.074840188 Hartree
23	C2 Ryd(3p)	0.016452314	0.735857076 Hartree
24	C2 Val(2p)	0.788356560	-0.102126218 Hartree
25	C2 Ryd(3p)	0.002228457	0.597592247 Hartree
26	C2 Ryd(3d)	0.003640749	2.509484631 Hartree
27	C2 Ryd(3d)	0.000816667	1.921506178 Hartree
28	C2 Ryd(3d)	0.002857738	2.136168055 Hartree
29	C2 Ryd(3d)	0.001815244	2.470361825 Hartree
30	C2 Ryd(3d)	0.000398632	2.285790864 Hartree
31	N3 Cor(1s)	1.999999682	-14.356094581 Hartree
32	N3 Val(2s)	1.349181588	-0.464243375 Hartree
33	N3 Ryd(3s)	0.000812381	1.335097602 Hartree
34	N3 Ryd(4s)	0.000037009	3.747438317 Hartree
35	N3 Val(2p)	1.382953009	-0.218093033 Hartree
36	N3 Ryd(3p)	0.001507701	0.970161593 Hartree
37	N3 Val(2p)	1.372822306	-0.215369560 Hartree
38	N3 Ryd(3p)	0.001469250	1.060531999 Hartree
39	N3 Val(2p)	1.748953734	-0.256199519 Hartree
40	N3 Ryd(3p)	0.002525789	0.719421117 Hartree
41	N3 Ryd(3d)	0.001167695	2.296104421 Hartree
42	N3 Ryd(3d)	0.000283303	1.754706626 Hartree
43	N3 Ryd(3d)	0.000275834	1.770414200 Hartree
44	N3 Ryd(3d)	0.001208606	2.287464293 Hartree
45	N3 Ryd(3d)	0.001458905	2.123343142 Hartree
46	H4 Val(1s)	0.579803076	0.149531127 Hartree
47	H4 Ryd(2s)	0.002866755	0.583830190 Hartree
48	H5 Val(1s)	0.590077967	0.138070877 Hartree
49	H5 Ryd(2s)	0.001036269	0.565990077 Hartree
50	O6 Cor(1s)	1.999997882	-19.103023404 Hartree
51	O6 Val(2s)	1.701488297	-0.634414348 Hartree
52	O6 Ryd(3s)	0.000532315	1.912829066 Hartree
53	O6 Ryd(4s)	0.000052126	3.589764554 Hartree
54	O6 Val(2p)	1.840661212	-0.224732340 Hartree
55	O6 Ryd(3p)	0.001876855	1.178753364 Hartree
56	O6 Val(2p)	1.591416010	-0.246365110 Hartree
57	O6 Ryd(3p)	0.000377183	1.292853262 Hartree
58	O6 Val(2p)	1.472328272	-0.213117471 Hartree
59	O6 Ryd(3p)	0.000575627	1.049514046 Hartree
60	O6 Ryd(3d)	0.003665273	2.221276831 Hartree
61	O6 Ryd(3d)	0.000250709	1.858414259 Hartree
62	O6 Ryd(3d)	0.003669235	2.023620419 Hartree
63	O6 Ryd(3d)	0.003945644	2.397668409 Hartree
64	O6 Ryd(3d)	0.001209482	2.077006566 Hartree
65	H7 Val(1s)	0.736513366	0.101258414 Hartree
66	H7 Ryd(2s)	0.000843961	0.646989870 Hartree
67	H8 Val(1s)	0.772351744	0.077490709 Hartree
68	H8 Ryd(2s)	0.000994326	0.649188482 Hartree
69	H9 Val(1s)	0.739674163	0.094149489 Hartree
70	H9 Ryd(2s)	0.000629606	0.647339596 Hartree

Natural Hybrid Orbitals

Display Range		- / 70
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994512	-10.190900877 Hartree
2	CR(1)C2 s(100.00%)	1.999996569	-10.287166168 Hartree
3	CR(1)N3 s(100.00%)	1.999999682	-14.356094581 Hartree
4	CR(1)O6 s(100.00%)	1.999997882	-19.103023404 Hartree
5	LP(1)N3 s(0.89%)p99.99(99.09%)d0.02(0.02%)	1.754986989	-0.259790766 Hartree
6	LP(1)O6 s(58.97%)p0.69(40.98%)d0.00(0.05%)	1.977543758	-0.520171274 Hartree
7	LP(2)O6 s(0.00%)p1.00(99.81%)d0.00(0.19%)	1.859301953	-0.225564796 Hartree
8	BD(1)C1(C2) 1s(26.99%)p2.70(72.94%)d0.00(0.07%)	1.056314548	-0.093743226 Hartree
9	BD(1)C2(C1) 2s(35.86%)p1.79(64.08%)d0.00(0.06%)	0.991873010	-0.080745642 Hartree
10	BD(1)C1(H7) 1s(24.13%)p3.14(75.79%)d0.00(0.08%)	1.247775970	-0.125370936 Hartree
11	BD(1)H7(C1) 7s(100.00%)	0.736513328	0.101393625 Hartree
12	BD(1)C1(H8) 1s(24.99%)p3.00(74.92%)d0.00(0.08%)	1.224751703	-0.125475815 Hartree
13	BD(1)H8(C1) 8s(100.00%)	0.772350787	0.078131594 Hartree
14	BD(1)C1(H9) 1s(23.86%)p3.19(76.06%)d0.00(0.08%)	1.241599168	-0.126746897 Hartree
15	BD(1)H9(C1) 9s(100.00%)	0.739674162	0.094170183 Hartree
16	BD(1)C2(N3) 2s(30.94%)p2.23(68.93%)d0.00(0.12%)	0.797155232	0.009807715 Hartree
17	BD(1)N3(C2) 3s(39.32%)p1.54(60.59%)d0.00(0.09%)	1.272956095	-0.265611264 Hartree
18	BD(1)C2(O6) 2s(28.49%)p2.50(71.35%)d0.01(0.16%)	0.714295800	0.072092567 Hartree
19	BD(1)O6(C2) 6s(35.35%)p1.82(64.33%)d0.01(0.32%)	1.330351713	-0.336807127 Hartree
20	BD(2)C2(O6) 2s(4.61%)p20.64(95.14%)d0.05(0.25%)	0.776547684	-0.072409103 Hartree
21	BD(2)O6(C2) 6s(5.66%)p16.62(94.06%)d0.05(0.28%)	1.452172689	-0.233150462 Hartree
22	BD(1)N3(H4) 3s(29.20%)p2.42(70.71%)d0.00(0.09%)	1.421754424	-0.306681783 Hartree
23	BD(1)H4(N3) 4s(100.00%)	0.579775105	0.154092216 Hartree
24	BD(1)N3(H5) 3s(30.45%)p2.28(69.46%)d0.00(0.09%)	1.411234409	-0.312393989 Hartree
25	BD(1)H5(N3) 5s(100.00%)	0.590069410	0.140525240 Hartree
26	RY(1)C1 s(5.41%)p17.22(93.20%)d0.26(1.39%)	0.002126829	0.703318725 Hartree
27	RY(2)C1 s(25.03%)p2.27(56.85%)d0.72(18.12%)	0.000784976	1.053789501 Hartree
28	RY(3)C1 s(0.76%)p99.99(77.68%)d28.22(21.55%)	0.000489474	0.880776419 Hartree
29	RY(4)C1 s(0.19%)p72.09(13.55%)d99.99(86.26%)	0.000133574	1.826705227 Hartree
30	RY(5)C1 s(4.82%)p7.29(35.12%)d12.47(60.06%)	0.000079884	1.557396962 Hartree
31	RY(6)C1 s(65.04%)p0.16(10.53%)d0.38(24.43%)	0.000036607	2.108571335 Hartree
32	RY(7)C1 s(10.84%)p0.20(2.12%)d8.03(87.04%)	0.000010398	2.271517397 Hartree
33	RY(8)C1 s(81.43%)p0.04(3.12%)d0.19(15.45%)	0.000001699	3.094281635 Hartree
34	RY(9)C1 s(1.99%)p3.35(6.66%)d45.96(91.35%)	0.000000002	1.905285313 Hartree
35	RY(10)C1 s(4.51%)p0.32(1.45%)d20.87(94.05%)	0.000000032	2.115827708 Hartree
36	RY(1)C2 s(12.54%)p6.94(87.03%)d0.03(0.43%)	0.016806418	0.773490670 Hartree
37	RY(2)C2 s(1.59%)p41.85(66.45%)d20.13(31.96%)	0.009438935	1.266599037 Hartree
38	RY(3)C2 s(0.05%)p99.99(16.80%)d99.99(83.15%)	0.004101144	1.861062725 Hartree
39	RY(4)C2 s(7.38%)p4.36(32.17%)d8.19(60.45%)	0.001720061	1.898198618 Hartree
40	RY(5)C2 s(4.46%)p11.14(49.70%)d10.27(45.84%)	0.001226491	1.263927064 Hartree
41	RY(6)C2 s(34.48%)p0.23(7.86%)d1.67(57.65%)	0.000916504	1.872299860 Hartree
42	RY(7)C2 s(97.19%)p0.01(0.84%)d0.02(1.98%)	0.000178081	3.501912953 Hartree
43	RY(8)C2 s(39.99%)p0.21(8.39%)d1.29(51.62%)	0.000150235	1.862469827 Hartree
44	RY(9)C2 s(2.26%)p13.53(30.54%)d29.78(67.21%)	0.000000000	1.601602137 Hartree
45	RY(10)C2 s(0.16%)p4.50(0.72%)d99.99(99.12%)	0.000000313	2.289148511 Hartree
46	RY(1)N3 s(28.58%)p2.39(68.31%)d0.11(3.11%)	0.001548641	1.232100170 Hartree
47	RY(2)N3 s(1.68%)p53.40(89.97%)d4.95(8.35%)	0.001316833	0.823277920 Hartree
48	RY(3)N3 s(32.41%)p1.03(33.48%)d1.05(34.11%)	0.000752785	1.741282733 Hartree
49	RY(4)N3 s(24.60%)p2.36(57.99%)d0.71(17.41%)	0.000071113	1.046458234 Hartree
50	RY(5)N3 s(4.15%)p6.27(26.03%)d16.81(69.81%)	0.000022305	1.948344012 Hartree
51	RY(6)N3 s(3.55%)p0.20(0.70%)d26.98(95.76%)	0.000009331	1.772923682 Hartree
52	RY(7)N3 s(63.19%)p0.18(11.39%)d0.40(25.42%)	0.000003380	3.025109463 Hartree
53	RY(8)N3 s(37.17%)p0.08(3.13%)d1.61(59.70%)	0.000000702	2.416205945 Hartree
54	RY(9)N3 s(3.53%)p2.30(8.14%)d24.99(88.32%)	0.000000004	1.833550001 Hartree
55	RY(10)N3 s(1.27%)p0.79(1.01%)d77.02(97.72%)	0.000000095	2.216003465 Hartree
56	RY(1)H4 s(100.00%)	0.002894726	0.579269101 Hartree
57	RY(1)H5 s(100.00%)	0.001044826	0.563535714 Hartree
58	RY(1)O6 s(0.67%)p99.99(98.82%)d0.76(0.51%)	0.001837085	1.176676963 Hartree
59	RY(2)O6 s(0.02%)p99.99(95.63%)d99.99(4.35%)	0.000588974	1.061832856 Hartree
60	RY(3)O6 s(44.45%)p0.96(42.48%)d0.29(13.07%)	0.000133881	2.048728841 Hartree
61	RY(4)O6 s(48.44%)p0.93(44.86%)d0.14(6.71%)	0.000081703	1.583115737 Hartree
62	RY(5)O6 s(13.94%)p0.04(0.53%)d6.13(85.53%)	0.000022259	2.379630937 Hartree
63	RY(6)O6 s(0.08%)p13.10(1.04%)d99.99(98.88%)	0.000008310	1.870457059 Hartree
64	RY(7)O6 s(44.20%)p0.13(5.54%)d1.14(50.27%)	0.000005555	2.270741731 Hartree
65	RY(8)O6 s(2.07%)p1.79(3.70%)d45.56(94.23%)	0.000000001	2.059148382 Hartree
66	RY(9)O6 s(34.62%)p0.20(6.95%)d1.69(58.43%)	0.000000035	2.678437011 Hartree
67	RY(10)O6 s(11.53%)p0.11(1.27%)d7.56(87.20%)	0.000000324	2.469995651 Hartree
68	RY(1)H7 s(100.00%)	0.000843999	0.646854659 Hartree
69	RY(1)H8 s(100.00%)	0.000995283	0.648547597 Hartree
70	RY(1)H9 s(100.00%)	0.000629606	0.647318902 Hartree

Natural Bond Orbitals

Display Range		- / 70
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	139	1.999994512	-10.190900877 Hartree
2	CR(1)C2	140	1.999996569	-10.287166168 Hartree
3	CR(1)N3	141	1.999999682	-14.356094581 Hartree
4	CR(1)O6	142	1.999997882	-19.103023404 Hartree
5	LP(1)N3	143	1.754986989	-0.259790766 Hartree
6	LP(1)O6	144	1.977543758	-0.520171274 Hartree
7	LP(2)O6	145	1.859301953	-0.225564796 Hartree
8	BD(1)C1-C2	146, 147	1.987757815	-0.556569974 Hartree
9	BD(1)C1-H7	148, 149	1.979865210	-0.475957317 Hartree
10	BD(1)C1-H8	150, 151	1.990482444	-0.486960356 Hartree
11	BD(1)C1-H9	152, 153	1.976566099	-0.477634947 Hartree
12	BD(1)C2-N3	154, 155	1.996744599	-0.725110613 Hartree
13	BD(1)C2-O6	156, 157	1.995108000	-0.803171988 Hartree
14	BD(2)C2-O6	158, 159	1.994683252	-0.419984770 Hartree
15	BD(1)N3-H4	160, 161	1.990413168	-0.619786636 Hartree
16	BD(1)N3-H5	162, 163	1.991111807	-0.633482036 Hartree
17	BD*(1)C1-C2		0.060429743	0.382081106 Hartree
18	BD*(1)C1-H7		0.004424088	0.451980007 Hartree
19	BD*(1)C1-H8		0.006620046	0.439616135 Hartree
20	BD*(1)C1-H9		0.004707231	0.445058233 Hartree
21	BD*(1)C2-N3		0.073366728	0.469307063 Hartree
22	BD*(1)C2-O6		0.049539513	0.538457428 Hartree
23	BD*(2)C2-O6		0.234037121	0.114425205 Hartree
24	BD*(1)N3-H4		0.011116361	0.467197069 Hartree
25	BD*(1)N3-H5		0.010192012	0.461613288 Hartree
26	RY(1)C1	164	0.002126829	0.703318725 Hartree
27	RY(2)C1	165	0.000784976	1.053789501 Hartree
28	RY(3)C1	166	0.000489474	0.880776419 Hartree
29	RY(4)C1	167	0.000133574	1.826705227 Hartree
30	RY(5)C1	168	0.000079884	1.557396962 Hartree
31	RY(6)C1	169	0.000036607	2.108571335 Hartree
32	RY(7)C1	170	0.000010398	2.271517397 Hartree
33	RY(8)C1	171	0.000001699	3.094281635 Hartree
34	RY(9)C1	172	0.000000002	1.905285313 Hartree
35	RY(10)C1	173	0.000000032	2.115827708 Hartree
36	RY(1)C2	174	0.016806418	0.773490670 Hartree
37	RY(2)C2	175	0.009438935	1.266599037 Hartree
38	RY(3)C2	176	0.004101144	1.861062725 Hartree
39	RY(4)C2	177	0.001720061	1.898198618 Hartree
40	RY(5)C2	178	0.001226491	1.263927064 Hartree
41	RY(6)C2	179	0.000916504	1.872299860 Hartree
42	RY(7)C2	180	0.000178081	3.501912953 Hartree
43	RY(8)C2	181	0.000150235	1.862469827 Hartree
44	RY(9)C2	182	0.000000000	1.601602137 Hartree
45	RY(10)C2	183	0.000000313	2.289148511 Hartree
46	RY(1)N3	184	0.001548641	1.232100170 Hartree
47	RY(2)N3	185	0.001316833	0.823277920 Hartree
48	RY(3)N3	186	0.000752785	1.741282733 Hartree
49	RY(4)N3	187	0.000071113	1.046458234 Hartree
50	RY(5)N3	188	0.000022305	1.948344012 Hartree
51	RY(6)N3	189	0.000009331	1.772923682 Hartree
52	RY(7)N3	190	0.000003380	3.025109463 Hartree
53	RY(8)N3	191	0.000000702	2.416205945 Hartree
54	RY(9)N3	192	0.000000004	1.833550001 Hartree
55	RY(10)N3	193	0.000000095	2.216003465 Hartree
56	RY(1)H4	194	0.002894726	0.579269101 Hartree
57	RY(1)H5	195	0.001044826	0.563535714 Hartree
58	RY(1)O6	196	0.001837085	1.176676963 Hartree
59	RY(2)O6	197	0.000588974	1.061832856 Hartree
60	RY(3)O6	198	0.000133881	2.048728841 Hartree
61	RY(4)O6	199	0.000081703	1.583115737 Hartree
62	RY(5)O6	200	0.000022259	2.379630937 Hartree
63	RY(6)O6	201	0.000008310	1.870457059 Hartree
64	RY(7)O6	202	0.000005555	2.270741731 Hartree
65	RY(8)O6	203	0.000000001	2.059148382 Hartree
66	RY(9)O6	204	0.000000035	2.678437011 Hartree
67	RY(10)O6	205	0.000000324	2.469995651 Hartree
68	RY(1)H7	206	0.000843999	0.646854659 Hartree
69	RY(1)H8	207	0.000995283	0.648547597 Hartree
70	RY(1)H9	208	0.000629606	0.647318902 Hartree

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