WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	NO₃(1-)
Symmetry	D3H
Basis	6-31G(d)
RB3LYP Energy	-280.335878895 Hartree
Dipole Moment	0.0000 Debye
Server	batch (273237)
CPU time	16.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	13.1788673	0.43959969467
b	13.1788673	0.43959969467
c	6.5894337	0.21979984900

Partial Charges

Atom	Symbol	Charge
1	N	0.660662
2	O	-0.553554
3	O	-0.553554
4	O	-0.553554

Molecular Orbitals

Display Range		- / 60
Orbital	Symmetry	Occupancy	Energy	Actions
1	E'	2	-18.90586 Hartree
2	E'	2	-18.90586 Hartree
3	A1'	2	-18.90583 Hartree
4	A1'	2	-14.34786 Hartree
5	A1'	2	-0.97878 Hartree
6	E'	2	-0.76482 Hartree
7	E'	2	-0.76482 Hartree
8	A1'	2	-0.35517 Hartree
9	A2"	2	-0.28636 Hartree
10	E'	2	-0.26304 Hartree
11	E'	2	-0.26304 Hartree
12	E'	2	-0.06821 Hartree
13	E'	2	-0.06821 Hartree
14	E"	2	-0.04995 Hartree
15	E"	2	-0.04995 Hartree
16	A2'	2	0.00047 Hartree
17	A2"	0	0.21700 Hartree
18	A1'	0	0.43147 Hartree
19	E'	0	0.58453 Hartree
20	E'	0	0.58453 Hartree
21	A1'	0	0.86036 Hartree
22	E'	0	0.90729 Hartree
23	E'	0	0.90729 Hartree
24	A2"	0	0.90888 Hartree
25	A1'	0	1.07073 Hartree
26	E'	0	1.10127 Hartree
27	E'	0	1.10127 Hartree
28	E"	0	1.17454 Hartree
29	E"	0	1.17454 Hartree
30	E'	0	1.21826 Hartree
31	E'	0	1.21826 Hartree
32	A2"	0	1.25301 Hartree
33	A2'	0	1.30360 Hartree
34	A1'	0	1.35004 Hartree
35	E"	0	1.61786 Hartree
36	E"	0	1.61786 Hartree
37	E'	0	1.73841 Hartree
38	E'	0	1.73841 Hartree
39	E'	0	2.03503 Hartree
40	E'	0	2.03503 Hartree
41	E"	0	2.05463 Hartree
42	E"	0	2.05463 Hartree
43	A1"	0	2.07369 Hartree
44	A1'	0	2.09418 Hartree
45	A2'	0	2.28173 Hartree
46	E'	0	2.29411 Hartree
47	E'	0	2.29411 Hartree
48	A2"	0	2.42903 Hartree
49	A1'	0	2.51322 Hartree
50	E"	0	2.87140 Hartree
51	E"	0	2.87140 Hartree
52	E'	0	3.03693 Hartree
53	E'	0	3.03693 Hartree
54	A1'	0	3.05512 Hartree
55	E'	0	3.26176 Hartree
56	E'	0	3.26176 Hartree
57	A1'	0	3.58285 Hartree
58	E'	0	4.02669 Hartree
59	E'	0	4.02669 Hartree
60	A1'	0	4.04794 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	0.71650
2	O	-0.57217
3	O	-0.57217
4	O	-0.57217

Natural Atomic Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	1.999999954	-14.347821336 Hartree
2	N1 Val(2s)	1.051930639	-0.196283560 Hartree
3	N1 Ryd(3s)	0.001446615	3.215466801 Hartree
4	N1 Ryd(4s)	0.000001065	1.510487989 Hartree
5	N1 Val(2p)	0.999077552	0.034116844 Hartree
6	N1 Ryd(3p)	0.017015984	1.096075551 Hartree
7	N1 Val(2p)	0.999077552	0.034116844 Hartree
8	N1 Ryd(3p)	0.017015984	1.096075551 Hartree
9	N1 Val(2p)	1.173914444	-0.065187613 Hartree
10	N1 Ryd(3p)	0.002687997	0.926894491 Hartree
11	N1 Ryd(3d)	0.006101252	2.694913598 Hartree
12	N1 Ryd(3d)	0.004309288	2.199299755 Hartree
13	N1 Ryd(3d)	0.004309288	2.199299755 Hartree
14	N1 Ryd(3d)	0.006101252	2.694913598 Hartree
15	N1 Ryd(3d)	0.000512588	2.483017864 Hartree
16	O2 Cor(1s)	1.999998478	-18.905763945 Hartree
17	O2 Val(2s)	1.774183656	-0.480611679 Hartree
18	O2 Ryd(3s)	0.001500454	1.761013073 Hartree
19	O2 Ryd(4s)	0.000041459	3.559225146 Hartree
20	O2 Val(2p)	1.914672242	-0.029483050 Hartree
21	O2 Ryd(3p)	0.000870003	1.280695252 Hartree
22	O2 Val(2p)	1.269449378	0.009207169 Hartree
23	O2 Ryd(3p)	0.000502351	1.375512215 Hartree
24	O2 Val(2p)	1.600793295	-0.024505183 Hartree
25	O2 Ryd(3p)	0.001292105	1.205440628 Hartree
26	O2 Ryd(3d)	0.002322312	2.511407037 Hartree
27	O2 Ryd(3d)	0.000052915	2.059269932 Hartree
28	O2 Ryd(3d)	0.002788012	2.317102270 Hartree
29	O2 Ryd(3d)	0.002922406	2.675934847 Hartree
30	O2 Ryd(3d)	0.000777116	2.274082611 Hartree
31	O3 Cor(1s)	1.999998478	-18.905763945 Hartree
32	O3 Val(2s)	1.774183656	-0.480611679 Hartree
33	O3 Ryd(3s)	0.001500454	1.761013073 Hartree
34	O3 Ryd(4s)	0.000041459	3.559225146 Hartree
35	O3 Val(2p)	1.430755094	-0.000465386 Hartree
36	O3 Ryd(3p)	0.000594264	1.351807974 Hartree
37	O3 Val(2p)	1.753366526	-0.019810495 Hartree
38	O3 Ryd(3p)	0.000778090	1.304399493 Hartree
39	O3 Val(2p)	1.600793295	-0.024505183 Hartree
40	O3 Ryd(3p)	0.001292105	1.205440628 Hartree
41	O3 Ryd(3d)	0.002772383	2.634802894 Hartree
42	O3 Ryd(3d)	0.002104238	2.252644186 Hartree
43	O3 Ryd(3d)	0.000736690	2.123728016 Hartree
44	O3 Ryd(3d)	0.002472336	2.552538990 Hartree
45	O3 Ryd(3d)	0.000777116	2.274082611 Hartree
46	O4 Cor(1s)	1.999998478	-18.905763945 Hartree
47	O4 Val(2s)	1.774183656	-0.480611679 Hartree
48	O4 Ryd(3s)	0.001500454	1.761013073 Hartree
49	O4 Ryd(4s)	0.000041459	3.559225146 Hartree
50	O4 Val(2p)	1.430755094	-0.000465386 Hartree
51	O4 Ryd(3p)	0.000594264	1.351807974 Hartree
52	O4 Val(2p)	1.753366526	-0.019810495 Hartree
53	O4 Ryd(3p)	0.000778090	1.304399493 Hartree
54	O4 Val(2p)	1.600793295	-0.024505183 Hartree
55	O4 Ryd(3p)	0.001292105	1.205440628 Hartree
56	O4 Ryd(3d)	0.002772383	2.634802894 Hartree
57	O4 Ryd(3d)	0.002104238	2.252644186 Hartree
58	O4 Ryd(3d)	0.000736690	2.123728016 Hartree
59	O4 Ryd(3d)	0.002472336	2.552538990 Hartree
60	O4 Ryd(3d)	0.000777116	2.274082611 Hartree

Natural Hybrid Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	1.999999954	-14.347821336 Hartree
2	CR(1)O2 s(100.00%)	1.999998478	-18.905763945 Hartree
3	CR(1)O3 s(100.00%)	1.999998478	-18.905763945 Hartree
4	CR(1)O4 s(100.00%)	1.999998478	-18.905763945 Hartree
5	LP(1)O2 s(77.28%)p0.29(22.71%)d0.00(0.01%)	1.983366604	-0.423691449 Hartree
6	LP(2)O2 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.916809928	-0.030359540 Hartree
7	LP(1)O3 s(77.28%)p0.29(22.71%)d0.00(0.01%)	1.983366604	-0.423691449 Hartree
8	LP(2)O3 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.916809928	-0.030359540 Hartree
9	LP(1)O4 s(77.28%)p0.29(22.71%)d0.00(0.01%)	1.983366604	-0.423691449 Hartree
10	LP(2)O4 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.916809928	-0.030359540 Hartree
11	BD(1)N1(O2) 1s(33.32%)p2.00(66.56%)d0.00(0.11%)	1.016987436	-0.033492969 Hartree
12	BD(1)O2(N1) 2s(22.80%)p3.37(76.88%)d0.01(0.32%)	1.065333908	-0.037040916 Hartree
13	BD(1)N1(O3) 1s(33.32%)p2.00(66.56%)d0.00(0.11%)	1.016987436	-0.033492969 Hartree
14	BD(1)O3(N1) 3s(22.80%)p3.37(76.88%)d0.01(0.32%)	1.065333908	-0.037040916 Hartree
15	BD(1)N1(O4) 1s(0.00%)p1.00(99.70%)d0.00(0.30%)	1.173072615	-0.062249533 Hartree
16	BD(1)O4(N1) 4s(0.00%)p1.00(99.80%)d0.00(0.20%)	1.603219590	-0.024195757 Hartree
17	BD(2)N1(O4) 1s(33.32%)p2.00(66.56%)d0.00(0.11%)	1.016987436	-0.033492969 Hartree
18	BD(2)O4(N1) 4s(22.80%)p3.37(76.88%)d0.01(0.32%)	1.065333908	-0.037040916 Hartree
19	BD(1)O2(O3) 2s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.603172336	-0.025654886 Hartree
20	BD(1)O3(O2) 3s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.603172336	-0.025654886 Hartree
21	RY(1)N1 s(0.00%)p1.00(86.64%)d0.15(13.36%)	0.018724601	1.230085566 Hartree
22	RY(2)N1 s(0.00%)p1.00(86.64%)d0.15(13.36%)	0.018724601	1.230085566 Hartree
23	RY(3)N1 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.007839114	2.192469565 Hartree
24	RY(4)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.004309288	2.199299755 Hartree
25	RY(5)N1 s(0.00%)p1.00(13.52%)d6.40(86.48%)	0.004080631	2.548153384 Hartree
26	RY(6)N1 s(0.00%)p1.00(13.52%)d6.40(86.48%)	0.004080631	2.548153384 Hartree
27	RY(7)N1 s(85.36%)p0.00(0.00%)d0.17(14.64%)	0.001706633	3.343400139 Hartree
28	RY(8)N1 s(98.95%)p0.00(0.00%)d0.01(1.05%)	0.000001078	1.389667415 Hartree
29	RY(9)N1 s(0.00%)p1.00(100.00%)	0.000000000	0.930786601 Hartree
30	RY(10)N1 s(15.73%)p0.00(0.00%)d5.36(84.27%)	0.000000000	2.473834531 Hartree
31	RY(1)O2 s(0.00%)p1.00(90.50%)d0.10(9.50%)	0.001683597	1.250281642 Hartree
32	RY(2)O2 s(0.00%)p1.00(82.81%)d0.21(17.19%)	0.001010344	1.345489771 Hartree
33	RY(3)O2 s(62.01%)p0.57(35.10%)d0.05(2.88%)	0.000607701	1.994820954 Hartree
34	RY(4)O2 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000070395	2.057340793 Hartree
35	RY(5)O2 s(0.00%)p1.00(17.30%)d4.78(82.70%)	0.000044285	2.447489008 Hartree
36	RY(6)O2 s(12.72%)p0.25(3.14%)d6.61(84.13%)	0.000042986	1.981291564 Hartree
37	RY(7)O2 s(41.28%)p0.65(26.87%)d0.77(31.85%)	0.000025444	2.001424126 Hartree
38	RY(8)O2 s(0.00%)p1.00(9.42%)d9.61(90.58%)	0.000000000	2.275340097 Hartree
39	RY(9)O2 s(36.03%)p0.01(0.53%)d1.76(63.43%)	0.000000006	2.746963872 Hartree
40	RY(10)O2 s(47.88%)p0.73(34.75%)d0.36(17.37%)	0.000000171	2.910595229 Hartree
41	RY(1)O3 s(0.00%)p1.00(90.50%)d0.10(9.50%)	0.001683597	1.250281642 Hartree
42	RY(2)O3 s(0.00%)p1.00(82.81%)d0.21(17.19%)	0.001010344	1.345489771 Hartree
43	RY(3)O3 s(62.01%)p0.57(35.10%)d0.05(2.88%)	0.000607701	1.994820954 Hartree
44	RY(4)O3 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000070395	2.057340793 Hartree
45	RY(5)O3 s(0.00%)p1.00(17.30%)d4.78(82.70%)	0.000044285	2.447489008 Hartree
46	RY(6)O3 s(12.72%)p0.25(3.14%)d6.61(84.13%)	0.000042986	1.981291564 Hartree
47	RY(7)O3 s(41.28%)p0.65(26.87%)d0.77(31.85%)	0.000025444	2.001424125 Hartree
48	RY(8)O3 s(47.88%)p0.73(34.75%)d0.36(17.37%)	0.000000171	2.910595203 Hartree
49	RY(9)O3 s(36.03%)p0.01(0.53%)d1.76(63.43%)	0.000000006	2.746963899 Hartree
50	RY(10)O3 s(0.00%)p1.00(9.42%)d9.61(90.58%)	0.000000000	2.275340097 Hartree
51	RY(1)O4 s(0.00%)p1.00(90.78%)d0.10(9.22%)	0.001653822	1.246893375 Hartree
52	RY(2)O4 s(0.00%)p1.00(82.81%)d0.21(17.19%)	0.001010344	1.345489771 Hartree
53	RY(3)O4 s(62.01%)p0.57(35.10%)d0.05(2.88%)	0.000607701	1.994820954 Hartree
54	RY(4)O4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000052915	2.059269932 Hartree
55	RY(5)O4 s(0.00%)p1.00(17.30%)d4.78(82.70%)	0.000044285	2.447489008 Hartree
56	RY(6)O4 s(12.72%)p0.25(3.14%)d6.61(84.13%)	0.000042986	1.981291564 Hartree
57	RY(7)O4 s(41.28%)p0.65(26.87%)d0.77(31.85%)	0.000025444	2.001424126 Hartree
58	RY(8)O4 s(47.88%)p0.73(34.75%)d0.36(17.37%)	0.000000171	2.910595202 Hartree
59	RY(9)O4 s(36.03%)p0.01(0.53%)d1.76(63.43%)	0.000000006	2.746963900 Hartree
60	RY(10)O4 s(0.00%)p1.00(9.42%)d9.61(90.58%)	0.000000000	2.275340097 Hartree

Natural Bond Orbitals

Display Range		- / 60
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	95	1.999999954	-14.347821336 Hartree
2	CR(1)O2	96	1.999998478	-18.905763945 Hartree
3	CR(1)O3	97	1.999998478	-18.905763945 Hartree
4	CR(1)O4	98	1.999998478	-18.905763945 Hartree
5	LP(1)O2	99	1.983366604	-0.423691449 Hartree
6	LP(2)O2	100	1.916809928	-0.030359540 Hartree
7	LP(1)O3	101	1.983366604	-0.423691449 Hartree
8	LP(2)O3	102	1.916809928	-0.030359540 Hartree
9	LP(1)O4	103	1.983366604	-0.423691449 Hartree
10	LP(2)O4	104	1.916809928	-0.030359540 Hartree
11	BD(1)N1-O2	105, 106	1.997894981	-0.678976089 Hartree
12	BD(1)N1-O3	107, 108	1.997894981	-0.678976089 Hartree
13	BD(1)N1-O4	109, 110	1.998120637	-0.178172226 Hartree
14	BD(2)N1-O4	111, 112	1.997894981	-0.678976089 Hartree
15	BD(1)O2-O3	113, 114	1.995637797	-0.045120924 Hartree
16	BD*(1)O2-O3		1.210706876	-0.006188848 Hartree
17	BD*(1)N1-O2		0.084426362	0.608442205 Hartree
18	BD*(1)N1-O3		0.084426362	0.608442205 Hartree
19	BD*(1)N1-O4		0.778171568	0.091726936 Hartree
20	BD*(2)N1-O4		0.084426362	0.608442205 Hartree
21	RY(1)N1	115	0.018724601	1.230085566 Hartree
22	RY(2)N1	116	0.018724601	1.230085566 Hartree
23	RY(3)N1	117	0.007839114	2.192469565 Hartree
24	RY(4)N1	118	0.004309288	2.199299755 Hartree
25	RY(5)N1	119	0.004080631	2.548153384 Hartree
26	RY(6)N1	120	0.004080631	2.548153384 Hartree
27	RY(7)N1	121	0.001706633	3.343400139 Hartree
28	RY(8)N1	122	0.000001078	1.389667415 Hartree
29	RY(9)N1	123	0.000000000	0.930786601 Hartree
30	RY(10)N1	124	0.000000000	2.473834531 Hartree
31	RY(1)O2	125	0.001683597	1.250281642 Hartree
32	RY(2)O2	126	0.001010344	1.345489771 Hartree
33	RY(3)O2	127	0.000607701	1.994820954 Hartree
34	RY(4)O2	128	0.000070395	2.057340793 Hartree
35	RY(5)O2	129	0.000044285	2.447489008 Hartree
36	RY(6)O2	130	0.000042986	1.981291564 Hartree
37	RY(7)O2	131	0.000025444	2.001424126 Hartree
38	RY(8)O2	132	0.000000000	2.275340097 Hartree
39	RY(9)O2	133	0.000000006	2.746963872 Hartree
40	RY(10)O2	134	0.000000171	2.910595229 Hartree
41	RY(1)O3	135	0.001683597	1.250281642 Hartree
42	RY(2)O3	136	0.001010344	1.345489771 Hartree
43	RY(3)O3	137	0.000607701	1.994820954 Hartree
44	RY(4)O3	138	0.000070395	2.057340793 Hartree
45	RY(5)O3	139	0.000044285	2.447489008 Hartree
46	RY(6)O3	140	0.000042986	1.981291564 Hartree
47	RY(7)O3	141	0.000025444	2.001424125 Hartree
48	RY(8)O3	142	0.000000171	2.910595203 Hartree
49	RY(9)O3	143	0.000000006	2.746963899 Hartree
50	RY(10)O3	144	0.000000000	2.275340097 Hartree
51	RY(1)O4	145	0.001653822	1.246893375 Hartree
52	RY(2)O4	146	0.001010344	1.345489771 Hartree
53	RY(3)O4	147	0.000607701	1.994820954 Hartree
54	RY(4)O4	148	0.000052915	2.059269932 Hartree
55	RY(5)O4	149	0.000044285	2.447489008 Hartree
56	RY(6)O4	150	0.000042986	1.981291564 Hartree
57	RY(7)O4	151	0.000025444	2.001424126 Hartree
58	RY(8)O4	152	0.000000171	2.910595202 Hartree
59	RY(9)O4	153	0.000000006	2.746963900 Hartree
60	RY(10)O4	154	0.000000000	2.275340097 Hartree

Quote

BLACK HOLES SUCK.

WebMO Job Summary

265368: O3N(-1) nitrate D3h, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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