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	-280.335878838 Hartree
Dipole Moment	0.0000 Debye
Server	batch (195878)
CPU time	16.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	13.1757823	0.43949679014
b	13.1757823	0.43949679014
c	6.5878911	0.21974839340

Partial Charges

Atom	Symbol	Charge
1	N	0.660508
2	O	-0.553503
3	O	-0.553503
4	O	-0.553503

Molecular Orbitals

Display Range		- / 60
Orbital	Symmetry	Occupancy	Energy	Actions
1	E'	2	-18.90590 Hartree
2	E'	2	-18.90590 Hartree
3	A1'	2	-18.90588 Hartree
4	A1'	2	-14.34786 Hartree
5	A1'	2	-0.97866 Hartree
6	E'	2	-0.76476 Hartree
7	E'	2	-0.76476 Hartree
8	A1'	2	-0.35522 Hartree
9	A2"	2	-0.28630 Hartree
10	E'	2	-0.26303 Hartree
11	E'	2	-0.26303 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	0.00044 Hartree
17	A2"	0	0.21692 Hartree
18	A1'	0	0.43128 Hartree
19	E'	0	0.58433 Hartree
20	E'	0	0.58433 Hartree
21	A1'	0	0.86036 Hartree
22	E'	0	0.90728 Hartree
23	E'	0	0.90728 Hartree
24	A2"	0	0.90889 Hartree
25	A1'	0	1.07075 Hartree
26	E'	0	1.10123 Hartree
27	E'	0	1.10123 Hartree
28	E"	0	1.17452 Hartree
29	E"	0	1.17452 Hartree
30	E'	0	1.21829 Hartree
31	E'	0	1.21829 Hartree
32	A2"	0	1.25299 Hartree
33	A2'	0	1.30357 Hartree
34	A1'	0	1.35008 Hartree
35	E"	0	1.61783 Hartree
36	E"	0	1.61783 Hartree
37	E'	0	1.73822 Hartree
38	E'	0	1.73822 Hartree
39	E'	0	2.03502 Hartree
40	E'	0	2.03502 Hartree
41	E"	0	2.05460 Hartree
42	E"	0	2.05460 Hartree
43	A1"	0	2.07366 Hartree
44	A1'	0	2.09412 Hartree
45	A2'	0	2.28149 Hartree
46	E'	0	2.29397 Hartree
47	E'	0	2.29397 Hartree
48	A2"	0	2.42890 Hartree
49	A1'	0	2.51299 Hartree
50	E"	0	2.87119 Hartree
51	E"	0	2.87119 Hartree
52	E'	0	3.03675 Hartree
53	E'	0	3.03675 Hartree
54	A1'	0	3.05509 Hartree
55	E'	0	3.26142 Hartree
56	E'	0	3.26142 Hartree
57	A1'	0	3.58275 Hartree
58	E'	0	4.02646 Hartree
59	E'	0	4.02646 Hartree
60	A1'	0	4.04793 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	0.71638
2	O	-0.57213
3	O	-0.57213
4	O	-0.57213

Natural Atomic Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	1.999999955	-14.347829038 Hartree
2	N1 Val(2s)	1.052118974	-0.196463201 Hartree
3	N1 Ryd(3s)	0.001445026	3.216088434 Hartree
4	N1 Ryd(4s)	0.000001065	1.510156476 Hartree
5	N1 Val(2p)	0.999054170	0.034072885 Hartree
6	N1 Ryd(3p)	0.017009467	1.096102001 Hartree
7	N1 Val(2p)	0.999054170	0.034072885 Hartree
8	N1 Ryd(3p)	0.017009467	1.096102001 Hartree
9	N1 Val(2p)	1.173919651	-0.065196790 Hartree
10	N1 Ryd(3p)	0.002687801	0.926902159 Hartree
11	N1 Ryd(3d)	0.006098917	2.694678423 Hartree
12	N1 Ryd(3d)	0.004306779	2.199190489 Hartree
13	N1 Ryd(3d)	0.004306779	2.199190489 Hartree
14	N1 Ryd(3d)	0.006098917	2.694678423 Hartree
15	N1 Ryd(3d)	0.000512572	2.482897282 Hartree
16	O2 Cor(1s)	1.999998479	-18.905805194 Hartree
17	O2 Val(2s)	1.774265880	-0.480694797 Hartree
18	O2 Ryd(3s)	0.001500850	1.760803326 Hartree
19	O2 Ryd(4s)	0.000041441	3.559155754 Hartree
20	O2 Val(2p)	1.914679888	-0.029502992 Hartree
21	O2 Ryd(3p)	0.000869552	1.280651805 Hartree
22	O2 Val(2p)	1.269321373	0.009190084 Hartree
23	O2 Ryd(3p)	0.000502165	1.375375776 Hartree
24	O2 Val(2p)	1.600795662	-0.024522024 Hartree
25	O2 Ryd(3p)	0.001291221	1.205414778 Hartree
26	O2 Ryd(3d)	0.002321092	2.511279005 Hartree
27	O2 Ryd(3d)	0.000052865	2.059252108 Hartree
28	O2 Ryd(3d)	0.002786581	2.316966868 Hartree
29	O2 Ryd(3d)	0.002921465	2.675819576 Hartree
30	O2 Ryd(3d)	0.000776914	2.273999814 Hartree
31	O3 Cor(1s)	1.999998479	-18.905805194 Hartree
32	O3 Val(2s)	1.774265880	-0.480694797 Hartree
33	O3 Ryd(3s)	0.001500850	1.760803326 Hartree
34	O3 Ryd(4s)	0.000041441	3.559155754 Hartree
35	O3 Val(2p)	1.430661002	-0.000483185 Hartree
36	O3 Ryd(3p)	0.000594012	1.351694783 Hartree
37	O3 Val(2p)	1.753340260	-0.019829723 Hartree
38	O3 Ryd(3p)	0.000777705	1.304332798 Hartree
39	O3 Val(2p)	1.600795662	-0.024522024 Hartree
40	O3 Ryd(3p)	0.001291221	1.205414778 Hartree
41	O3 Ryd(3d)	0.002771372	2.634684434 Hartree
42	O3 Ryd(3d)	0.002103152	2.252538178 Hartree
43	O3 Ryd(3d)	0.000736294	2.123680798 Hartree
44	O3 Ryd(3d)	0.002471185	2.552414148 Hartree
45	O3 Ryd(3d)	0.000776914	2.273999814 Hartree
46	O4 Cor(1s)	1.999998479	-18.905805194 Hartree
47	O4 Val(2s)	1.774265880	-0.480694797 Hartree
48	O4 Ryd(3s)	0.001500850	1.760803326 Hartree
49	O4 Ryd(4s)	0.000041441	3.559155754 Hartree
50	O4 Val(2p)	1.430661002	-0.000483185 Hartree
51	O4 Ryd(3p)	0.000594012	1.351694783 Hartree
52	O4 Val(2p)	1.753340260	-0.019829723 Hartree
53	O4 Ryd(3p)	0.000777705	1.304332798 Hartree
54	O4 Val(2p)	1.600795662	-0.024522024 Hartree
55	O4 Ryd(3p)	0.001291221	1.205414778 Hartree
56	O4 Ryd(3d)	0.002771372	2.634684434 Hartree
57	O4 Ryd(3d)	0.002103152	2.252538178 Hartree
58	O4 Ryd(3d)	0.000736294	2.123680798 Hartree
59	O4 Ryd(3d)	0.002471185	2.552414148 Hartree
60	O4 Ryd(3d)	0.000776914	2.273999814 Hartree

Natural Hybrid Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	1.999999955	-14.347829038 Hartree
2	CR(1)O2 s(100.00%)	1.999998479	-18.905805194 Hartree
3	CR(1)O3 s(100.00%)	1.999998479	-18.905805194 Hartree
4	CR(1)O4 s(100.00%)	1.999998479	-18.905805194 Hartree
5	LP(1)O2 s(77.29%)p0.29(22.70%)d0.00(0.01%)	1.983367894	-0.423777029 Hartree
6	LP(2)O2 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.916816355	-0.030379285 Hartree
7	LP(1)O3 s(77.29%)p0.29(22.70%)d0.00(0.01%)	1.983367894	-0.423777029 Hartree
8	LP(2)O3 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.916816355	-0.030379285 Hartree
9	LP(1)O4 s(77.29%)p0.29(22.70%)d0.00(0.01%)	1.983367894	-0.423777029 Hartree
10	LP(2)O4 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.916816355	-0.030379285 Hartree
11	BD(1)N1(O2) 1s(0.00%)p1.00(99.70%)d0.00(0.30%)	1.173079690	-0.062261539 Hartree
12	BD(1)O2(N1) 2s(0.00%)p1.00(99.80%)d0.00(0.20%)	1.603220718	-0.024213071 Hartree
13	BD(2)N1(O2) 1s(33.32%)p2.00(66.56%)d0.00(0.11%)	1.017034827	-0.033585569 Hartree
14	BD(2)O2(N1) 2s(22.79%)p3.37(76.89%)d0.01(0.32%)	1.065285665	-0.037058714 Hartree
15	BD(1)N1(O3) 1s(33.32%)p2.00(66.56%)d0.00(0.11%)	1.017034827	-0.033585569 Hartree
16	BD(1)O3(N1) 3s(22.79%)p3.37(76.89%)d0.01(0.32%)	1.065285665	-0.037058714 Hartree
17	BD(1)N1(O4) 1s(33.32%)p2.00(66.56%)d0.00(0.11%)	1.017034827	-0.033585569 Hartree
18	BD(1)O4(N1) 4s(22.79%)p3.37(76.89%)d0.01(0.32%)	1.065285665	-0.037058714 Hartree
19	BD(1)O3(O4) 3s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.603173506	-0.025671162 Hartree
20	BD(1)O4(O3) 4s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.603173506	-0.025671162 Hartree
21	RY(1)N1 s(0.00%)p1.00(86.64%)d0.15(13.36%)	0.018716905	1.230038933 Hartree
22	RY(2)N1 s(0.00%)p1.00(86.64%)d0.15(13.36%)	0.018716905	1.230038933 Hartree
23	RY(3)N1 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.007834540	2.192364645 Hartree
24	RY(4)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.004306779	2.199190489 Hartree
25	RY(5)N1 s(0.00%)p1.00(13.52%)d6.40(86.48%)	0.004079140	2.547995215 Hartree
26	RY(6)N1 s(0.00%)p1.00(13.52%)d6.40(86.48%)	0.004079140	2.547995215 Hartree
27	RY(7)N1 s(85.34%)p0.00(0.00%)d0.17(14.66%)	0.001705095	3.343726927 Hartree
28	RY(8)N1 s(98.94%)p0.00(0.00%)d0.01(1.06%)	0.000001078	1.389105750 Hartree
29	RY(9)N1 s(0.00%)p1.00(100.00%)	0.000000000	0.930792752 Hartree
30	RY(10)N1 s(15.75%)p0.00(0.00%)d5.35(84.25%)	0.000000000	2.474241341 Hartree
31	RY(1)O2 s(0.00%)p1.00(90.77%)d0.10(9.23%)	0.001652746	1.246906701 Hartree
32	RY(2)O2 s(0.00%)p1.00(82.80%)d0.21(17.20%)	0.001009885	1.345515689 Hartree
33	RY(3)O2 s(62.02%)p0.57(35.10%)d0.05(2.88%)	0.000607960	1.994637723 Hartree
34	RY(4)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000052865	2.059252108 Hartree
35	RY(5)O2 s(0.00%)p1.00(17.31%)d4.78(82.69%)	0.000044293	2.447291415 Hartree
36	RY(6)O2 s(12.75%)p0.25(3.16%)d6.60(84.09%)	0.000042955	1.981162533 Hartree
37	RY(7)O2 s(41.24%)p0.65(26.85%)d0.77(31.91%)	0.000025438	2.001878863 Hartree
38	RY(8)O2 s(0.00%)p1.00(9.43%)d9.61(90.57%)	0.000000000	2.275165992 Hartree
39	RY(9)O2 s(36.05%)p0.01(0.54%)d1.76(63.41%)	0.000000006	2.747217751 Hartree
40	RY(10)O2 s(47.86%)p0.73(34.75%)d0.36(17.39%)	0.000000172	2.909588406 Hartree
41	RY(1)O3 s(0.00%)p1.00(90.50%)d0.11(9.50%)	0.001682495	1.250293230 Hartree
42	RY(2)O3 s(0.00%)p1.00(82.80%)d0.21(17.20%)	0.001009885	1.345515689 Hartree
43	RY(3)O3 s(62.02%)p0.57(35.10%)d0.05(2.88%)	0.000607960	1.994637723 Hartree
44	RY(4)O3 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000070328	2.057323670 Hartree
45	RY(5)O3 s(0.00%)p1.00(17.31%)d4.78(82.69%)	0.000044293	2.447291415 Hartree
46	RY(6)O3 s(12.75%)p0.25(3.16%)d6.60(84.09%)	0.000042955	1.981162533 Hartree
47	RY(7)O3 s(41.24%)p0.65(26.85%)d0.77(31.91%)	0.000025438	2.001878863 Hartree
48	RY(8)O3 s(47.86%)p0.73(34.75%)d0.36(17.39%)	0.000000172	2.909588425 Hartree
49	RY(9)O3 s(36.05%)p0.01(0.54%)d1.76(63.41%)	0.000000006	2.747217732 Hartree
50	RY(10)O3 s(0.00%)p1.00(9.43%)d9.61(90.57%)	0.000000000	2.275165992 Hartree
51	RY(1)O4 s(0.00%)p1.00(90.50%)d0.11(9.50%)	0.001682495	1.250293230 Hartree
52	RY(2)O4 s(0.00%)p1.00(82.80%)d0.21(17.20%)	0.001009885	1.345515689 Hartree
53	RY(3)O4 s(62.02%)p0.57(35.10%)d0.05(2.88%)	0.000607960	1.994637723 Hartree
54	RY(4)O4 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000070328	2.057323670 Hartree
55	RY(5)O4 s(0.00%)p1.00(17.31%)d4.78(82.69%)	0.000044293	2.447291415 Hartree
56	RY(6)O4 s(12.75%)p0.25(3.16%)d6.60(84.09%)	0.000042955	1.981162533 Hartree
57	RY(7)O4 s(41.24%)p0.65(26.85%)d0.77(31.91%)	0.000025438	2.001878863 Hartree
58	RY(8)O4 s(47.86%)p0.73(34.75%)d0.36(17.39%)	0.000000172	2.909588429 Hartree
59	RY(9)O4 s(36.05%)p0.01(0.54%)d1.76(63.41%)	0.000000006	2.747217727 Hartree
60	RY(10)O4 s(0.00%)p1.00(9.43%)d9.61(90.57%)	0.000000000	2.275165992 Hartree

Natural Bond Orbitals

Display Range		- / 60
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	1	1.999999955	-14.347829038 Hartree
2	CR(1)O2	2	1.999998479	-18.905805194 Hartree
3	CR(1)O3	3	1.999998479	-18.905805194 Hartree
4	CR(1)O4	4	1.999998479	-18.905805194 Hartree
5	LP(1)O2	5	1.983367894	-0.423777029 Hartree
6	LP(2)O2	6	1.916816355	-0.030379285 Hartree
7	LP(1)O3	7	1.983367894	-0.423777029 Hartree
8	LP(2)O3	8	1.916816355	-0.030379285 Hartree
9	LP(1)O4	9	1.983367894	-0.423777029 Hartree
10	LP(2)O4	10	1.916816355	-0.030379285 Hartree
11	BD(1)N1-O2	11, 12	1.998121872	-0.178141248 Hartree
12	BD(2)N1-O2	13, 14	1.997890165	-0.678828031 Hartree
13	BD(1)N1-O3	15, 16	1.997890165	-0.678828031 Hartree
14	BD(1)N1-O4	17, 18	1.997890165	-0.678828031 Hartree
15	BD(1)O3-O4	19, 20	1.995640355	-0.045131300 Hartree
16	BD*(1)O3-O4		1.210706657	-0.006211023 Hartree
17	BD*(1)N1-O2		0.778178537	0.091666638 Hartree
18	BD*(2)N1-O2		0.084430327	0.608183748 Hartree
19	BD*(1)N1-O3		0.084430327	0.608183748 Hartree
20	BD*(1)N1-O4		0.084430327	0.608183748 Hartree
21	RY(1)N1	21	0.018716905	1.230038933 Hartree
22	RY(2)N1	22	0.018716905	1.230038933 Hartree
23	RY(3)N1	23	0.007834540	2.192364645 Hartree
24	RY(4)N1	24	0.004306779	2.199190489 Hartree
25	RY(5)N1	25	0.004079140	2.547995215 Hartree
26	RY(6)N1	26	0.004079140	2.547995215 Hartree
27	RY(7)N1	27	0.001705095	3.343726927 Hartree
28	RY(8)N1	28	0.000001078	1.389105750 Hartree
29	RY(9)N1	29	0.000000000	0.930792752 Hartree
30	RY(10)N1	30	0.000000000	2.474241341 Hartree
31	RY(1)O2	31	0.001652746	1.246906701 Hartree
32	RY(2)O2	32	0.001009885	1.345515689 Hartree
33	RY(3)O2	33	0.000607960	1.994637723 Hartree
34	RY(4)O2	34	0.000052865	2.059252108 Hartree
35	RY(5)O2	35	0.000044293	2.447291415 Hartree
36	RY(6)O2	36	0.000042955	1.981162533 Hartree
37	RY(7)O2	37	0.000025438	2.001878863 Hartree
38	RY(8)O2	38	0.000000000	2.275165992 Hartree
39	RY(9)O2	39	0.000000006	2.747217751 Hartree
40	RY(10)O2	40	0.000000172	2.909588406 Hartree
41	RY(1)O3	41	0.001682495	1.250293230 Hartree
42	RY(2)O3	42	0.001009885	1.345515689 Hartree
43	RY(3)O3	43	0.000607960	1.994637723 Hartree
44	RY(4)O3	44	0.000070328	2.057323670 Hartree
45	RY(5)O3	45	0.000044293	2.447291415 Hartree
46	RY(6)O3	46	0.000042955	1.981162533 Hartree
47	RY(7)O3	47	0.000025438	2.001878863 Hartree
48	RY(8)O3	48	0.000000172	2.909588425 Hartree
49	RY(9)O3	49	0.000000006	2.747217732 Hartree
50	RY(10)O3	50	0.000000000	2.275165992 Hartree
51	RY(1)O4	51	0.001682495	1.250293230 Hartree
52	RY(2)O4	52	0.001009885	1.345515689 Hartree
53	RY(3)O4	53	0.000607960	1.994637723 Hartree
54	RY(4)O4	54	0.000070328	2.057323670 Hartree
55	RY(5)O4	55	0.000044293	2.447291415 Hartree
56	RY(6)O4	56	0.000042955	1.981162533 Hartree
57	RY(7)O4	57	0.000025438	2.001878863 Hartree
58	RY(8)O4	58	0.000000172	2.909588429 Hartree
59	RY(9)O4	59	0.000000006	2.747217727 Hartree
60	RY(10)O4	60	0.000000000	2.275165992 Hartree

Quote

IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964

WebMO Job Summary

193531: O3N(-1), 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

Quote