WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	NO(2)
Symmetry	C*V
Basis	6-31G(d)
UB3LYP Energy	-129.888156204 Hartree
Dipole Moment	0.0887 Debye
Server	batch (259623)
CPU time	12.2 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	N	0.111868
2	O	-0.111868

Molecular Orbitals

Display Range		- / 60
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	1	-19.29240 Hartree
2	-	1	-14.47855 Hartree
3	-	1	-1.24220 Hartree
4	-	1	-0.68704 Hartree
5	-	1	-0.53135 Hartree
6	-	1	-0.50491 Hartree
7	-	1	-0.48206 Hartree
8	-	1	-0.21562 Hartree
9	-	0	-0.10501 Hartree
10	-	0	0.31492 Hartree
11	-	0	0.62321 Hartree
12	-	0	0.62357 Hartree
13	-	0	0.63635 Hartree
14	-	0	0.65995 Hartree
15	-	0	0.79163 Hartree
16	-	0	0.87990 Hartree
17	-	0	0.88925 Hartree
18	-	0	1.32498 Hartree
19	-	0	1.47232 Hartree
20	-	0	1.47448 Hartree
21	-	0	1.50763 Hartree
22	-	0	1.50770 Hartree
23	-	0	1.91011 Hartree
24	-	0	1.91236 Hartree
25	-	0	2.37568 Hartree
26	-	0	2.56197 Hartree
27	-	0	2.56380 Hartree
28	-	0	2.79698 Hartree
29	-	0	3.27024 Hartree
30	-	0	3.55477 Hartree
31	-	1	-19.28232 Hartree
32	-	1	-14.46341 Hartree
33	-	1	-1.22038 Hartree
34	-	1	-0.65016 Hartree
35	-	1	-0.49474 Hartree
36	-	1	-0.45793 Hartree
37	-	1	-0.45792 Hartree
38	-	0	-0.08865 Hartree
39	-	0	-0.04597 Hartree
40	-	0	0.32974 Hartree
41	-	0	0.63907 Hartree
42	-	0	0.64602 Hartree
43	-	0	0.67318 Hartree
44	-	0	0.67547 Hartree
45	-	0	0.79868 Hartree
46	-	0	0.89404 Hartree
47	-	0	0.91651 Hartree
48	-	0	1.33614 Hartree
49	-	0	1.50495 Hartree
50	-	0	1.50498 Hartree
51	-	0	1.51152 Hartree
52	-	0	1.54244 Hartree
53	-	0	1.94897 Hartree
54	-	0	1.94906 Hartree
55	-	0	2.39702 Hartree
56	-	0	2.56964 Hartree
57	-	0	2.60083 Hartree
58	-	0	2.80803 Hartree
59	-	0	3.29631 Hartree
60	-	0	3.57241 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	-0.24973
2	O	-0.25027

Natural Population Analysis

Atom	Symbol	Charge
1	N	0.45020
2	O	0.04980

Natural Atomic Orbitals

Display Range		- / 30
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1S)	0.999940119	-14.335893963 Hartree
2	N1 Val(2S)	0.861609134	-0.717115435 Hartree
3	N1 Ryd(3S)	0.010913504	0.851857889 Hartree
4	N1 Ryd(4S)	0.000012920	3.228985638 Hartree
5	N1 Val(2p)	0.349872785	-0.232100827 Hartree
6	N1 Ryd(3p)	0.000028655	0.648537825 Hartree
7	N1 Val(2p)	0.992911363	-0.323318951 Hartree
8	N1 Ryd(3p)	0.007299579	0.636538907 Hartree
9	N1 Val(2p)	0.519848036	-0.139778016 Hartree
10	N1 Ryd(3p)	0.004464718	0.649046755 Hartree
11	N1 Ryd(3d)	0.000000000	1.695131512 Hartree
12	N1 Ryd(3d)	0.001045537	2.286978526 Hartree
13	N1 Ryd(3d)	0.000851508	2.283749101 Hartree
14	N1 Ryd(3d)	0.000021454	1.698553478 Hartree
15	N1 Ryd(3d)	0.000914043	2.490670134 Hartree
16	O2 Cor(1S)	0.999932322	-19.091551694 Hartree
17	O2 Val(2S)	0.874383564	-0.994103819 Hartree
18	O2 Ryd(3S)	0.004817014	1.250473569 Hartree
19	O2 Ryd(4S)	0.000024681	3.177466212 Hartree
20	O2 Val(2p)	0.645888234	-0.353571751 Hartree
21	O2 Ryd(3p)	0.000000439	0.879170276 Hartree
22	O2 Val(2p)	0.993356097	-0.406992822 Hartree
23	O2 Ryd(3p)	0.003221789	0.872498838 Hartree
24	O2 Val(2p)	0.718119104	-0.365431519 Hartree
25	O2 Ryd(3p)	0.000991624	1.036299312 Hartree
26	O2 Ryd(3d)	0.000000000	1.687304475 Hartree
27	O2 Ryd(3d)	0.003164350	1.758161634 Hartree
28	O2 Ryd(3d)	0.002359664	1.763261745 Hartree
29	O2 Ryd(3d)	0.000003055	1.688183180 Hartree
30	O2 Ryd(3d)	0.004004706	2.489641979 Hartree

Natural Hybrid Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)N1(O2) 1s(24.45%)p3.08(75.40%)d0.01(0.15%)	0.396437128	-0.108256575 Hartree
2	BD(1)O2(N1) 2s(31.65%)p2.14(67.78%)d0.02(0.57%)	0.603563317	-0.481050582 Hartree
3	BD(2)N1(O2) 1s(0.00%)p1.00(99.70%)d0.00(0.30%)	0.350946977	-0.225870117 Hartree
4	BD(2)O2(N1) 2s(0.00%)p1.00(99.51%)d0.00(0.49%)	0.649053023	-0.354031048 Hartree
5	CR(1)N1 s(100.00%)	0.999940096	-14.336061749 Hartree
6	CR(1)O2 s(100.00%)	0.999932224	-19.092019709 Hartree
7	LP(1)N1 s(77.52%)p0.29(22.44%)d0.00(0.03%)	0.999482181	-0.696056773 Hartree
8	LP(2)N1 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.996140323	-0.325913253 Hartree
9	LP(1)O2 s(68.92%)p0.45(31.03%)d0.00(0.05%)	0.998204656	-0.860040431 Hartree
10	LP(2)O2 s(0.00%)p1.00(99.87%)d0.00(0.13%)	0.995077872	-0.409329549 Hartree
11	RY*(1)N1 s(0.00%)p1.00(85.59%)d0.17(14.41%)	0.004922128	0.868957108 Hartree
12	RY*(2)N1 s(41.39%)p1.41(58.45%)d0.00(0.16%)	0.001853581	0.776869140 Hartree
13	RY*(3)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.647153123 Hartree
14	RY*(4)N1 s(56.99%)p0.75(43.01%)d0.00(0.00%)	0.000004195	0.731119202 Hartree
15	RY*(5)N1 s(99.61%)p0.00(0.39%)d0.00(0.00%)	0.000000262	3.180539888 Hartree
16	RY*(6)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.695131512 Hartree
17	RY*(7)N1 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.000000000	2.282132518 Hartree
18	RY*(8)N1 s(0.00%)p1.00(14.42%)d5.93(85.58%)	0.000000000	2.053925203 Hartree
19	RY*(9)N1 s(0.02%)p1.59(0.03%)d99.99(99.95%)	0.000000058	1.698264980 Hartree
20	RY*(10)N1 s(0.02%)p12.67(0.28%)d99.99(99.70%)	0.000006426	2.479908368 Hartree
21	RY*(1)O2 s(0.00%)p1.00(71.95%)d0.39(28.05%)	0.003859677	1.054775438 Hartree
22	RY*(2)O2 s(40.86%)p1.03(42.03%)d0.42(17.10%)	0.000565138	1.399694181 Hartree
23	RY*(3)O2 s(0.00%)p1.00(100.00%)	0.000000000	0.879101969 Hartree
24	RY*(4)O2 s(98.19%)p0.00(0.08%)d0.02(1.73%)	0.000003173	2.987534397 Hartree
25	RY*(5)O2 s(28.79%)p2.05(59.05%)d0.42(12.16%)	0.000003292	1.041715157 Hartree
26	RY*(6)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.687304475 Hartree
27	RY*(7)O2 s(0.00%)p1.00(0.49%)d99.99(99.51%)	0.000000000	1.758689238 Hartree
28	RY*(8)O2 s(0.00%)p1.00(28.18%)d2.55(71.82%)	0.000000000	1.583321872 Hartree
29	RY*(9)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000011	1.688187143 Hartree
30	RY*(10)O2 s(31.59%)p0.00(0.03%)d2.16(68.39%)	0.000004261	2.506957064 Hartree
31	BD(1)N1(O2) 1s(24.45%)p3.08(75.40%)d0.01(0.15%)	0.393248004	-0.087346405 Hartree
32	BD(1)O2(N1) 2s(31.65%)p2.14(67.78%)d0.02(0.57%)	0.606752688	-0.476193125 Hartree
33	BD(2)N1(O2) 1s(0.00%)p1.00(99.70%)d0.00(0.30%)	0.336031852	-0.204320929 Hartree
34	BD(2)O2(N1) 2s(0.00%)p1.00(99.51%)d0.00(0.49%)	0.663968148	-0.347762166 Hartree
35	CR(1)N1 s(100.00%)	0.319224593	-0.154937689 Hartree
36	CR(1)O2 s(100.00%)	0.680775407	-0.315855373 Hartree
37	LP(1)N1 s(77.52%)p0.29(22.44%)d0.00(0.03%)	0.999940478	-14.322427781 Hartree
38	LP(2)N1 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.999933354	-19.082925287 Hartree
39	LP(1)O2 s(68.92%)p0.45(31.03%)d0.00(0.05%)	0.999197264	-0.644685261 Hartree
40	LP(2)O2 s(0.00%)p1.00(99.87%)d0.00(0.13%)	0.997912497	-0.825131632 Hartree
41	RY*(1)N1 s(0.00%)p1.00(85.59%)d0.17(14.41%)	0.002144797	0.779705479 Hartree
42	RY*(2)N1 s(41.39%)p1.41(58.45%)d0.00(0.16%)	0.000000101	3.211054825 Hartree
43	RY*(3)N1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.657048543 Hartree
44	RY*(4)N1 s(56.99%)p0.75(43.01%)d0.00(0.00%)	0.000000000	0.686147581 Hartree
45	RY*(5)N1 s(99.61%)p0.00(0.39%)d0.00(0.00%)	0.000006303	0.749735743 Hartree
46	RY*(6)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.746807710 Hartree
47	RY*(7)N1 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.000000000	2.289019362 Hartree
48	RY*(8)N1 s(0.00%)p1.00(14.42%)d5.93(85.58%)	0.000000000	2.324062192 Hartree
49	RY*(9)N1 s(0.02%)p1.59(0.03%)d99.99(99.95%)	0.000000829	1.745514619 Hartree
50	RY*(10)N1 s(0.02%)p12.67(0.28%)d99.99(99.70%)	0.000005618	2.500358588 Hartree
51	RY*(1)O2 s(0.00%)p1.00(71.95%)d0.39(28.05%)	0.000839523	1.332554748 Hartree
52	RY*(2)O2 s(40.86%)p1.03(42.03%)d0.42(17.10%)	0.000001371	3.089903733 Hartree
53	RY*(3)O2 s(0.00%)p1.00(100.00%)	0.000000000	0.883499441 Hartree
54	RY*(4)O2 s(98.19%)p0.00(0.08%)d0.02(1.73%)	0.000000000	0.906266381 Hartree
55	RY*(5)O2 s(28.79%)p2.05(59.05%)d0.42(12.16%)	0.000008552	0.824499100 Hartree
56	RY*(6)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.707197171 Hartree
57	RY*(7)O2 s(0.00%)p1.00(0.49%)d99.99(99.51%)	0.000000000	1.760340971 Hartree
58	RY*(8)O2 s(0.00%)p1.00(28.18%)d2.55(71.82%)	0.000000000	1.785657891 Hartree
59	RY*(9)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000747	1.707083494 Hartree
60	RY*(10)O2 s(31.59%)p0.00(0.03%)d2.16(68.39%)	0.000007874	2.728621202 Hartree

Natural Bond Orbitals

Display Range		- / 60
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)N1-O2	22, 23	1.000000000	-1.190479125 Hartree
2	BD(2)N1-O2	24, 25	1.000000000	-0.504909207 Hartree
3	CR(1)N1	26	0.999940095	-14.336061742 Hartree
4	CR(1)O2	27	0.999932223	-19.092019699 Hartree
5	LP(1)N1	28	0.999482180	-0.696056772 Hartree
6	LP(2)N1	29	0.996140323	-0.325913253 Hartree
7	LP(1)O2	30	0.998204655	-0.860040431 Hartree
8	LP(2)O2	31	0.995077872	-0.409329549 Hartree
9	RY*(1)N1	32	0.004922128	0.868957108 Hartree
10	RY*(2)N1	33	0.001853581	0.776869140 Hartree
11	RY*(3)N1	34	0.000000000	0.647153123 Hartree
12	RY*(4)N1	35	0.000004195	0.731119202 Hartree
13	RY*(5)N1	36	0.000000262	3.180539888 Hartree
14	RY*(6)N1	37	0.000000000	1.695131512 Hartree
15	RY*(7)N1	38	0.000000000	2.282132518 Hartree
16	RY*(8)N1	39	0.000000000	2.053925203 Hartree
17	RY*(9)N1	40	0.000000058	1.698264980 Hartree
18	RY*(10)N1	41	0.000006426	2.479908368 Hartree
19	RY*(1)O2	42	0.003859677	1.054775438 Hartree
20	RY*(2)O2	43	0.000565138	1.399694181 Hartree
21	RY*(3)O2	44	0.000000000	0.879101969 Hartree
22	RY*(4)O2	45	0.000003173	2.987534397 Hartree
23	RY*(5)O2	46	0.000003292	1.041715157 Hartree
24	RY*(6)O2	47	0.000000000	1.687304475 Hartree
25	RY*(7)O2	48	0.000000000	1.758689238 Hartree
26	RY*(8)O2	49	0.000000000	1.583321872 Hartree
27	RY*(9)O2	50	0.000000011	1.688187143 Hartree
28	RY*(10)O2	51	0.000004261	2.506957064 Hartree
29	BD*(1)N1-O2		0.000000445	0.601171967 Hartree
30	BD*(2)N1-O2		0.000000000	-0.074991957 Hartree
31	BD(1)N1-O2	52, 53	1.000000000	-1.190488829 Hartree
32	BD(2)N1-O2	54, 55	1.000000000	-0.494744445 Hartree
33	CR(1)N1	56	1.000000000	-0.457934661 Hartree
34	CR(1)O2	57	0.999940477	-14.322427773 Hartree
35	LP(1)N1	58	0.999933354	-19.082925287 Hartree
36	LP(2)N1	59	0.999197264	-0.644685261 Hartree
37	LP(1)O2	60	0.997912497	-0.825131632 Hartree
38	LP(2)O2	61	0.002144797	0.779705479 Hartree
39	RY*(1)N1	62	0.000000101	3.211054825 Hartree
40	RY*(2)N1	63	0.000000000	0.657048543 Hartree
41	RY*(3)N1	64	0.000000000	0.686147581 Hartree
42	RY*(4)N1	65	0.000006303	0.749735743 Hartree
43	RY*(5)N1	66	0.000000000	1.746807710 Hartree
44	RY*(6)N1	67	0.000000000	2.289019362 Hartree
45	RY*(7)N1	68	0.000000000	2.324062192 Hartree
46	RY*(8)N1	69	0.000000829	1.745514619 Hartree
47	RY*(9)N1	70	0.000005618	2.500358588 Hartree
48	RY*(10)N1	71	0.000839523	1.332554748 Hartree
49	RY*(1)O2	72	0.000001371	3.089903733 Hartree
50	RY*(2)O2	73	0.000000000	0.883499441 Hartree
51	RY*(3)O2	74	0.000000000	0.906266381 Hartree
52	RY*(4)O2	75	0.000008552	0.824499100 Hartree
53	RY*(5)O2	76	0.000000000	1.707197171 Hartree
54	RY*(6)O2	77	0.000000000	1.760340971 Hartree
55	RY*(7)O2	78	0.000000000	1.785657891 Hartree
56	RY*(8)O2	79	0.000000747	1.707083494 Hartree
57	RY*(9)O2	80	0.000007874	2.728621202 Hartree
58	RY*(10)O2	81	0.000000691	0.626949299 Hartree
59	BD*(1)N1-O2		0.000000000	-0.057338650 Hartree
60	BD*(2)N1-O2		0.000000000	-0.012858401 Hartree

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