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	-280.335878896 Hartree
Dipole Moment	0.0000 Debye
Server	batch (294296)
CPU time	1.5 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	N	0.660622
2	O	-0.553541
3	O	-0.553541
4	O	-0.553541

Molecular Orbitals

Display Range		- / 60
Orbital	Symmetry	Occupancy	Energy	Actions
1	E'	2	-18.90587 Hartree
2	E'	2	-18.90587 Hartree
3	A1'	2	-18.90584 Hartree
4	A1'	2	-14.34786 Hartree
5	A1'	2	-0.97875 Hartree
6	E'	2	-0.76481 Hartree
7	E'	2	-0.76481 Hartree
8	A1'	2	-0.35518 Hartree
9	A2"	2	-0.28635 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	0.00046 Hartree
17	A2"	0	0.21698 Hartree
18	A1'	0	0.43142 Hartree
19	E'	0	0.58448 Hartree
20	E'	0	0.58448 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	1.07074 Hartree
26	E'	0	1.10126 Hartree
27	E'	0	1.10126 Hartree
28	E"	0	1.17453 Hartree
29	E"	0	1.17453 Hartree
30	E'	0	1.21826 Hartree
31	E'	0	1.21826 Hartree
32	A2"	0	1.25301 Hartree
33	A2'	0	1.30359 Hartree
34	A1'	0	1.35005 Hartree
35	E"	0	1.61785 Hartree
36	E"	0	1.61785 Hartree
37	E'	0	1.73836 Hartree
38	E'	0	1.73836 Hartree
39	E'	0	2.03503 Hartree
40	E'	0	2.03503 Hartree
41	E"	0	2.05462 Hartree
42	E"	0	2.05462 Hartree
43	A1"	0	2.07368 Hartree
44	A1'	0	2.09417 Hartree
45	A2'	0	2.28167 Hartree
46	E'	0	2.29407 Hartree
47	E'	0	2.29407 Hartree
48	A2"	0	2.42900 Hartree
49	A1'	0	2.51316 Hartree
50	E"	0	2.87135 Hartree
51	E"	0	2.87135 Hartree
52	E'	0	3.03688 Hartree
53	E'	0	3.03688 Hartree
54	A1'	0	3.05511 Hartree
55	E'	0	3.26167 Hartree
56	E'	0	3.26167 Hartree
57	A1'	0	3.58283 Hartree
58	E'	0	4.02663 Hartree
59	E'	0	4.02663 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	0.71647
2	O	-0.57216
3	O	-0.57216
4	O	-0.57216

Natural Atomic Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	1.999999954	-14.347823314 Hartree
2	N1 Val(2s)	1.051978990	-0.196329693 Hartree
3	N1 Ryd(3s)	0.001446207	3.215626418 Hartree
4	N1 Ryd(4s)	0.000001065	1.510402868 Hartree
5	N1 Val(2p)	0.999071547	0.034105554 Hartree
6	N1 Ryd(3p)	0.017014311	1.096082346 Hartree
7	N1 Val(2p)	0.999071547	0.034105554 Hartree
8	N1 Ryd(3p)	0.017014311	1.096082346 Hartree
9	N1 Val(2p)	1.173915782	-0.065189971 Hartree
10	N1 Ryd(3p)	0.002687947	0.926896462 Hartree
11	N1 Ryd(3d)	0.006100653	2.694853201 Hartree
12	N1 Ryd(3d)	0.004308644	2.199271698 Hartree
13	N1 Ryd(3d)	0.004308644	2.199271698 Hartree
14	N1 Ryd(3d)	0.006100653	2.694853201 Hartree
15	N1 Ryd(3d)	0.000512584	2.482986892 Hartree
16	O2 Cor(1s)	1.999998478	-18.905774537 Hartree
17	O2 Val(2s)	1.774204769	-0.480633024 Hartree
18	O2 Ryd(3s)	0.001500556	1.760959223 Hartree
19	O2 Ryd(4s)	0.000041454	3.559207304 Hartree
20	O2 Val(2p)	1.914674205	-0.029488171 Hartree
21	O2 Ryd(3p)	0.000869887	1.280684097 Hartree
22	O2 Val(2p)	1.269416514	0.009202781 Hartree
23	O2 Ryd(3p)	0.000502303	1.375477183 Hartree
24	O2 Val(2p)	1.600793902	-0.024509507 Hartree
25	O2 Ryd(3p)	0.001291878	1.205433991 Hartree
26	O2 Ryd(3d)	0.002321999	2.511374161 Hartree
27	O2 Ryd(3d)	0.000052903	2.059265354 Hartree
28	O2 Ryd(3d)	0.002787645	2.317067500 Hartree
29	O2 Ryd(3d)	0.002922164	2.675905250 Hartree
30	O2 Ryd(3d)	0.000777064	2.274061348 Hartree
31	O3 Cor(1s)	1.999998478	-18.905774537 Hartree
32	O3 Val(2s)	1.774204769	-0.480633024 Hartree
33	O3 Ryd(3s)	0.001500556	1.760959223 Hartree
34	O3 Ryd(4s)	0.000041454	3.559207304 Hartree
35	O3 Val(2p)	1.430730937	-0.000469957 Hartree
36	O3 Ryd(3p)	0.000594199	1.351778911 Hartree
37	O3 Val(2p)	1.753359782	-0.019815433 Hartree
38	O3 Ryd(3p)	0.000777991	1.304382368 Hartree
39	O3 Val(2p)	1.600793902	-0.024509507 Hartree
40	O3 Ryd(3p)	0.001291878	1.205433991 Hartree
41	O3 Ryd(3d)	0.002772123	2.634772478 Hartree
42	O3 Ryd(3d)	0.002103959	2.252616964 Hartree
43	O3 Ryd(3d)	0.000736588	2.123715891 Hartree
44	O3 Ryd(3d)	0.002472040	2.552506933 Hartree
45	O3 Ryd(3d)	0.000777064	2.274061348 Hartree
46	O4 Cor(1s)	1.999998478	-18.905774537 Hartree
47	O4 Val(2s)	1.774204769	-0.480633024 Hartree
48	O4 Ryd(3s)	0.001500556	1.760959223 Hartree
49	O4 Ryd(4s)	0.000041454	3.559207304 Hartree
50	O4 Val(2p)	1.430730937	-0.000469957 Hartree
51	O4 Ryd(3p)	0.000594199	1.351778911 Hartree
52	O4 Val(2p)	1.753359782	-0.019815433 Hartree
53	O4 Ryd(3p)	0.000777991	1.304382368 Hartree
54	O4 Val(2p)	1.600793902	-0.024509507 Hartree
55	O4 Ryd(3p)	0.001291878	1.205433991 Hartree
56	O4 Ryd(3d)	0.002772123	2.634772478 Hartree
57	O4 Ryd(3d)	0.002103959	2.252616964 Hartree
58	O4 Ryd(3d)	0.000736588	2.123715891 Hartree
59	O4 Ryd(3d)	0.002472040	2.552506933 Hartree
60	O4 Ryd(3d)	0.000777064	2.274061348 Hartree

Natural Hybrid Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	1.999999954	-14.347823314 Hartree
2	CR(1)O2 s(100.00%)	1.999998478	-18.905774537 Hartree
3	CR(1)O3 s(100.00%)	1.999998478	-18.905774537 Hartree
4	CR(1)O4 s(100.00%)	1.999998478	-18.905774537 Hartree
5	LP(1)O2 s(77.28%)p0.29(22.71%)d0.00(0.01%)	1.983366935	-0.423713423 Hartree
6	LP(2)O2 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.916811578	-0.030364611 Hartree
7	LP(1)O3 s(77.28%)p0.29(22.71%)d0.00(0.01%)	1.983366935	-0.423713423 Hartree
8	LP(2)O3 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.916811578	-0.030364611 Hartree
9	LP(1)O4 s(77.28%)p0.29(22.71%)d0.00(0.01%)	1.983366935	-0.423713423 Hartree
10	LP(2)O4 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.916811578	-0.030364611 Hartree
11	BD(1)N1(O2) 1s(0.00%)p1.00(99.70%)d0.00(0.30%)	1.173074433	-0.062252617 Hartree
12	BD(1)O2(N1) 2s(0.00%)p1.00(99.80%)d0.00(0.20%)	1.603219879	-0.024200203 Hartree
13	BD(2)N1(O2) 1s(33.32%)p2.00(66.56%)d0.00(0.11%)	1.016999601	-0.033516749 Hartree
14	BD(2)O2(N1) 2s(22.80%)p3.37(76.89%)d0.01(0.32%)	1.065321524	-0.037045490 Hartree
15	BD(1)N1(O3) 1s(33.32%)p2.00(66.56%)d0.00(0.11%)	1.016999601	-0.033516749 Hartree
16	BD(1)O3(N1) 3s(22.80%)p3.37(76.89%)d0.01(0.32%)	1.065321524	-0.037045490 Hartree
17	BD(1)N1(O4) 1s(33.32%)p2.00(66.56%)d0.00(0.11%)	1.016999601	-0.033516749 Hartree
18	BD(1)O4(N1) 4s(22.80%)p3.37(76.89%)d0.01(0.32%)	1.065321524	-0.037045490 Hartree
19	BD(1)O3(O4) 3s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.603172636	-0.025659065 Hartree
20	BD(1)O4(O3) 4s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.603172636	-0.025659065 Hartree
21	RY(1)N1 s(0.00%)p1.00(86.64%)d0.15(13.36%)	0.018722625	1.230073591 Hartree
22	RY(2)N1 s(0.00%)p1.00(86.64%)d0.15(13.36%)	0.018722625	1.230073591 Hartree
23	RY(3)N1 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.007837940	2.192442624 Hartree
24	RY(4)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.004308644	2.199271698 Hartree
25	RY(5)N1 s(0.00%)p1.00(13.52%)d6.40(86.48%)	0.004080248	2.548112764 Hartree
26	RY(6)N1 s(0.00%)p1.00(13.52%)d6.40(86.48%)	0.004080248	2.548112764 Hartree
27	RY(7)N1 s(85.35%)p0.00(0.00%)d0.17(14.65%)	0.001706238	3.343484092 Hartree
28	RY(8)N1 s(98.94%)p0.00(0.00%)d0.01(1.06%)	0.000001078	1.389523164 Hartree
29	RY(9)N1 s(0.00%)p1.00(100.00%)	0.000000000	0.930788182 Hartree
30	RY(10)N1 s(15.73%)p0.00(0.00%)d5.36(84.27%)	0.000000000	2.473938968 Hartree
31	RY(1)O2 s(0.00%)p1.00(90.78%)d0.10(9.22%)	0.001653546	1.246896795 Hartree
32	RY(2)O2 s(0.00%)p1.00(82.81%)d0.21(17.19%)	0.001010226	1.345496428 Hartree
33	RY(3)O2 s(62.02%)p0.57(35.10%)d0.05(2.88%)	0.000607767	1.994773924 Hartree
34	RY(4)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000052903	2.059265354 Hartree
35	RY(5)O2 s(0.00%)p1.00(17.30%)d4.78(82.70%)	0.000044287	2.447438270 Hartree
36	RY(6)O2 s(12.73%)p0.25(3.15%)d6.61(84.12%)	0.000042978	1.981258339 Hartree
37	RY(7)O2 s(41.27%)p0.65(26.87%)d0.77(31.87%)	0.000025442	2.001541005 Hartree
38	RY(8)O2 s(0.00%)p1.00(9.42%)d9.61(90.58%)	0.000000000	2.275295391 Hartree
39	RY(9)O2 s(36.04%)p0.01(0.54%)d1.76(63.43%)	0.000000006	2.747029158 Hartree
40	RY(10)O2 s(47.88%)p0.73(34.75%)d0.36(17.38%)	0.000000171	2.910336554 Hartree
41	RY(1)O3 s(0.00%)p1.00(90.50%)d0.10(9.50%)	0.001683314	1.250284616 Hartree
42	RY(2)O3 s(0.00%)p1.00(82.81%)d0.21(17.19%)	0.001010226	1.345496428 Hartree
43	RY(3)O3 s(62.02%)p0.57(35.10%)d0.05(2.88%)	0.000607767	1.994773924 Hartree
44	RY(4)O3 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000070378	2.057336395 Hartree
45	RY(5)O3 s(0.00%)p1.00(17.30%)d4.78(82.70%)	0.000044287	2.447438270 Hartree
46	RY(6)O3 s(12.73%)p0.25(3.15%)d6.61(84.12%)	0.000042978	1.981258339 Hartree
47	RY(7)O3 s(41.27%)p0.65(26.87%)d0.77(31.87%)	0.000025442	2.001541006 Hartree
48	RY(8)O3 s(47.88%)p0.73(34.75%)d0.36(17.38%)	0.000000171	2.910336589 Hartree
49	RY(9)O3 s(36.04%)p0.01(0.54%)d1.76(63.43%)	0.000000006	2.747029121 Hartree
50	RY(10)O3 s(0.00%)p1.00(9.42%)d9.61(90.58%)	0.000000000	2.275295391 Hartree
51	RY(1)O4 s(0.00%)p1.00(90.50%)d0.10(9.50%)	0.001683314	1.250284616 Hartree
52	RY(2)O4 s(0.00%)p1.00(82.81%)d0.21(17.19%)	0.001010226	1.345496428 Hartree
53	RY(3)O4 s(62.02%)p0.57(35.10%)d0.05(2.88%)	0.000607767	1.994773924 Hartree
54	RY(4)O4 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000070378	2.057336395 Hartree
55	RY(5)O4 s(0.00%)p1.00(17.30%)d4.78(82.70%)	0.000044287	2.447438270 Hartree
56	RY(6)O4 s(12.73%)p0.25(3.15%)d6.61(84.12%)	0.000042978	1.981258339 Hartree
57	RY(7)O4 s(41.27%)p0.65(26.87%)d0.77(31.87%)	0.000025442	2.001541006 Hartree
58	RY(8)O4 s(47.88%)p0.73(34.75%)d0.36(17.38%)	0.000000171	2.910336573 Hartree
59	RY(9)O4 s(36.04%)p0.01(0.54%)d1.76(63.43%)	0.000000006	2.747029137 Hartree
60	RY(10)O4 s(0.00%)p1.00(9.42%)d9.61(90.58%)	0.000000000	2.275295391 Hartree

Natural Bond Orbitals

Display Range		- / 60
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	191	1.999999954	-14.347823314 Hartree
2	CR(1)O2	192	1.999998478	-18.905774537 Hartree
3	CR(1)O3	193	1.999998478	-18.905774537 Hartree
4	CR(1)O4	194	1.999998478	-18.905774537 Hartree
5	LP(1)O2	195	1.983366935	-0.423713423 Hartree
6	LP(2)O2	196	1.916811578	-0.030364611 Hartree
7	LP(1)O3	197	1.983366935	-0.423713423 Hartree
8	LP(2)O3	198	1.916811578	-0.030364611 Hartree
9	LP(1)O4	199	1.983366935	-0.423713423 Hartree
10	LP(2)O4	200	1.916811578	-0.030364611 Hartree
11	BD(1)N1-O2	201, 202	1.998120954	-0.178164271 Hartree
12	BD(2)N1-O2	203, 204	1.997893746	-0.678938072 Hartree
13	BD(1)N1-O3	205, 206	1.997893746	-0.678938072 Hartree
14	BD(1)N1-O4	207, 208	1.997893746	-0.678938072 Hartree
15	BD(1)O3-O4	209, 210	1.995638454	-0.045123589 Hartree
16	BD*(1)O3-O4		1.210706818	-0.006194542 Hartree
17	BD*(1)N1-O2		0.778173359	0.091711451 Hartree
18	BD*(2)N1-O2		0.084427380	0.608375833 Hartree
19	BD*(1)N1-O3		0.084427380	0.608375833 Hartree
20	BD*(1)N1-O4		0.084427380	0.608375833 Hartree
21	RY(1)N1	211	0.018722625	1.230073591 Hartree
22	RY(2)N1	212	0.018722625	1.230073591 Hartree
23	RY(3)N1	213	0.007837940	2.192442624 Hartree
24	RY(4)N1	214	0.004308644	2.199271698 Hartree
25	RY(5)N1	215	0.004080248	2.548112764 Hartree
26	RY(6)N1	216	0.004080248	2.548112764 Hartree
27	RY(7)N1	217	0.001706238	3.343484092 Hartree
28	RY(8)N1	218	0.000001078	1.389523164 Hartree
29	RY(9)N1	219	0.000000000	0.930788182 Hartree
30	RY(10)N1	220	0.000000000	2.473938968 Hartree
31	RY(1)O2	221	0.001653546	1.246896795 Hartree
32	RY(2)O2	222	0.001010226	1.345496428 Hartree
33	RY(3)O2	223	0.000607767	1.994773924 Hartree
34	RY(4)O2	224	0.000052903	2.059265354 Hartree
35	RY(5)O2	225	0.000044287	2.447438270 Hartree
36	RY(6)O2	226	0.000042978	1.981258339 Hartree
37	RY(7)O2	227	0.000025442	2.001541005 Hartree
38	RY(8)O2	228	0.000000000	2.275295391 Hartree
39	RY(9)O2	229	0.000000006	2.747029158 Hartree
40	RY(10)O2	230	0.000000171	2.910336554 Hartree
41	RY(1)O3	231	0.001683314	1.250284616 Hartree
42	RY(2)O3	232	0.001010226	1.345496428 Hartree
43	RY(3)O3	233	0.000607767	1.994773924 Hartree
44	RY(4)O3	234	0.000070378	2.057336395 Hartree
45	RY(5)O3	235	0.000044287	2.447438270 Hartree
46	RY(6)O3	236	0.000042978	1.981258339 Hartree
47	RY(7)O3	237	0.000025442	2.001541006 Hartree
48	RY(8)O3	238	0.000000171	2.910336589 Hartree
49	RY(9)O3	239	0.000000006	2.747029121 Hartree
50	RY(10)O3	240	0.000000000	2.275295391 Hartree
51	RY(1)O4	241	0.001683314	1.250284616 Hartree
52	RY(2)O4	242	0.001010226	1.345496428 Hartree
53	RY(3)O4	243	0.000607767	1.994773924 Hartree
54	RY(4)O4	244	0.000070378	2.057336395 Hartree
55	RY(5)O4	245	0.000044287	2.447438270 Hartree
56	RY(6)O4	246	0.000042978	1.981258339 Hartree
57	RY(7)O4	247	0.000025442	2.001541006 Hartree
58	RY(8)O4	248	0.000000171	2.910336573 Hartree
59	RY(9)O4	249	0.000000006	2.747029137 Hartree
60	RY(10)O4	250	0.000000000	2.275295391 Hartree

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