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	-280.335878897 Hartree
Dipole Moment	0.0000 Debye
Server	batch (222414)
CPU time	1.4 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	N	0.660639
2	O	-0.553546
3	O	-0.553546
4	O	-0.553546

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	-18.90584 Hartree
4	A1'	2	-14.34786 Hartree
5	A1'	2	-0.97876 Hartree
6	E'	2	-0.76482 Hartree
7	E'	2	-0.76482 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	0.21699 Hartree
18	A1'	0	0.43145 Hartree
19	E'	0	0.58450 Hartree
20	E'	0	0.58450 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	1.10126 Hartree
27	E'	0	1.10126 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	1.30359 Hartree
34	A1'	0	1.35004 Hartree
35	E"	0	1.61785 Hartree
36	E"	0	1.61785 Hartree
37	E'	0	1.73838 Hartree
38	E'	0	1.73838 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	2.07369 Hartree
44	A1'	0	2.09417 Hartree
45	A2'	0	2.28169 Hartree
46	E'	0	2.29409 Hartree
47	E'	0	2.29409 Hartree
48	A2"	0	2.42901 Hartree
49	A1'	0	2.51318 Hartree
50	E"	0	2.87137 Hartree
51	E"	0	2.87137 Hartree
52	E'	0	3.03690 Hartree
53	E'	0	3.03690 Hartree
54	A1'	0	3.05511 Hartree
55	E'	0	3.26171 Hartree
56	E'	0	3.26171 Hartree
57	A1'	0	3.58284 Hartree
58	E'	0	4.02666 Hartree
59	E'	0	4.02666 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	0.71648
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	-14.347822481 Hartree
2	N1 Val(2s)	1.051958631	-0.196310269 Hartree
3	N1 Ryd(3s)	0.001446378	3.215559209 Hartree
4	N1 Ryd(4s)	0.000001065	1.510438709 Hartree
5	N1 Val(2p)	0.999074075	0.034110308 Hartree
6	N1 Ryd(3p)	0.017015016	1.096079485 Hartree
7	N1 Val(2p)	0.999074075	0.034110308 Hartree
8	N1 Ryd(3p)	0.017015016	1.096079485 Hartree
9	N1 Val(2p)	1.173915219	-0.065188978 Hartree
10	N1 Ryd(3p)	0.002687968	0.926895632 Hartree
11	N1 Ryd(3d)	0.006100905	2.694878631 Hartree
12	N1 Ryd(3d)	0.004308915	2.199283512 Hartree
13	N1 Ryd(3d)	0.004308915	2.199283512 Hartree
14	N1 Ryd(3d)	0.006100905	2.694878631 Hartree
15	N1 Ryd(3d)	0.000512586	2.482999932 Hartree
16	O2 Cor(1s)	1.999998478	-18.905770077 Hartree
17	O2 Val(2s)	1.774195879	-0.480624037 Hartree
18	O2 Ryd(3s)	0.001500513	1.760981898 Hartree
19	O2 Ryd(4s)	0.000041456	3.559214815 Hartree
20	O2 Val(2p)	1.914673378	-0.029486015 Hartree
21	O2 Ryd(3p)	0.000869936	1.280688794 Hartree
22	O2 Val(2p)	1.269430352	0.009204629 Hartree
23	O2 Ryd(3p)	0.000502323	1.375491934 Hartree
24	O2 Val(2p)	1.600793646	-0.024507686 Hartree
25	O2 Ryd(3p)	0.001291974	1.205436785 Hartree
26	O2 Ryd(3d)	0.002322131	2.511388004 Hartree
27	O2 Ryd(3d)	0.000052908	2.059267282 Hartree
28	O2 Ryd(3d)	0.002787799	2.317082140 Hartree
29	O2 Ryd(3d)	0.002922266	2.675917712 Hartree
30	O2 Ryd(3d)	0.000777086	2.274070301 Hartree
31	O3 Cor(1s)	1.999998478	-18.905770077 Hartree
32	O3 Val(2s)	1.774195879	-0.480624037 Hartree
33	O3 Ryd(3s)	0.001500513	1.760981898 Hartree
34	O3 Ryd(4s)	0.000041456	3.559214815 Hartree
35	O3 Val(2p)	1.430741109	-0.000468032 Hartree
36	O3 Ryd(3p)	0.000594226	1.351791149 Hartree
37	O3 Val(2p)	1.753362622	-0.019813354 Hartree
38	O3 Ryd(3p)	0.000778033	1.304389579 Hartree
39	O3 Val(2p)	1.600793646	-0.024507686 Hartree
40	O3 Ryd(3p)	0.001291974	1.205436785 Hartree
41	O3 Ryd(3d)	0.002772232	2.634785285 Hartree
42	O3 Ryd(3d)	0.002104077	2.252628426 Hartree
43	O3 Ryd(3d)	0.000736631	2.123720996 Hartree
44	O3 Ryd(3d)	0.002472165	2.552520431 Hartree
45	O3 Ryd(3d)	0.000777086	2.274070301 Hartree
46	O4 Cor(1s)	1.999998478	-18.905770077 Hartree
47	O4 Val(2s)	1.774195879	-0.480624037 Hartree
48	O4 Ryd(3s)	0.001500513	1.760981898 Hartree
49	O4 Ryd(4s)	0.000041456	3.559214815 Hartree
50	O4 Val(2p)	1.430741109	-0.000468032 Hartree
51	O4 Ryd(3p)	0.000594226	1.351791149 Hartree
52	O4 Val(2p)	1.753362622	-0.019813354 Hartree
53	O4 Ryd(3p)	0.000778033	1.304389579 Hartree
54	O4 Val(2p)	1.600793646	-0.024507686 Hartree
55	O4 Ryd(3p)	0.001291974	1.205436785 Hartree
56	O4 Ryd(3d)	0.002772232	2.634785285 Hartree
57	O4 Ryd(3d)	0.002104077	2.252628426 Hartree
58	O4 Ryd(3d)	0.000736631	2.123720996 Hartree
59	O4 Ryd(3d)	0.002472165	2.552520431 Hartree
60	O4 Ryd(3d)	0.000777086	2.274070301 Hartree

Natural Hybrid Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	1.999999954	-14.347822481 Hartree
2	CR(1)O2 s(100.00%)	1.999998478	-18.905770077 Hartree
3	CR(1)O3 s(100.00%)	1.999998478	-18.905770077 Hartree
4	CR(1)O4 s(100.00%)	1.999998478	-18.905770077 Hartree
5	LP(1)O2 s(77.28%)p0.29(22.71%)d0.00(0.01%)	1.983366796	-0.423704170 Hartree
6	LP(2)O2 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.916810883	-0.030362476 Hartree
7	LP(1)O3 s(77.28%)p0.29(22.71%)d0.00(0.01%)	1.983366796	-0.423704170 Hartree
8	LP(2)O3 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.916810883	-0.030362476 Hartree
9	LP(1)O4 s(77.28%)p0.29(22.71%)d0.00(0.01%)	1.983366796	-0.423704170 Hartree
10	LP(2)O4 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.916810883	-0.030362476 Hartree
11	BD(1)N1(O2) 1s(0.00%)p1.00(99.70%)d0.00(0.30%)	1.173073668	-0.062251318 Hartree
12	BD(1)O2(N1) 2s(0.00%)p1.00(99.80%)d0.00(0.20%)	1.603219758	-0.024198331 Hartree
13	BD(2)N1(O2) 1s(33.32%)p2.00(66.56%)d0.00(0.11%)	1.016994478	-0.033506736 Hartree
14	BD(2)O2(N1) 2s(22.80%)p3.37(76.89%)d0.01(0.32%)	1.065326739	-0.037043565 Hartree
15	BD(1)N1(O3) 1s(33.32%)p2.00(66.56%)d0.00(0.11%)	1.016994478	-0.033506736 Hartree
16	BD(1)O3(N1) 3s(22.80%)p3.37(76.89%)d0.01(0.32%)	1.065326739	-0.037043565 Hartree
17	BD(1)N1(O4) 1s(33.32%)p2.00(66.56%)d0.00(0.11%)	1.016994478	-0.033506736 Hartree
18	BD(1)O4(N1) 4s(22.80%)p3.37(76.89%)d0.01(0.32%)	1.065326739	-0.037043565 Hartree
19	BD(1)O3(O4) 3s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.603172510	-0.025657306 Hartree
20	BD(1)O4(O3) 4s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.603172510	-0.025657306 Hartree
21	RY(1)N1 s(0.00%)p1.00(86.64%)d0.15(13.36%)	0.018723457	1.230078633 Hartree
22	RY(2)N1 s(0.00%)p1.00(86.64%)d0.15(13.36%)	0.018723457	1.230078633 Hartree
23	RY(3)N1 s(0.00%)p1.00(0.30%)d99.99(99.70%)	0.007838434	2.192453968 Hartree
24	RY(4)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.004308915	2.199283512 Hartree
25	RY(5)N1 s(0.00%)p1.00(13.52%)d6.40(86.48%)	0.004080409	2.548129867 Hartree
26	RY(6)N1 s(0.00%)p1.00(13.52%)d6.40(86.48%)	0.004080409	2.548129867 Hartree
27	RY(7)N1 s(85.36%)p0.00(0.00%)d0.17(14.64%)	0.001706404	3.343448746 Hartree
28	RY(8)N1 s(98.94%)p0.00(0.00%)d0.01(1.06%)	0.000001078	1.389583898 Hartree
29	RY(9)N1 s(0.00%)p1.00(100.00%)	0.000000000	0.930787516 Hartree
30	RY(10)N1 s(15.73%)p0.00(0.00%)d5.36(84.27%)	0.000000000	2.473894993 Hartree
31	RY(1)O2 s(0.00%)p1.00(90.78%)d0.10(9.22%)	0.001653662	1.246895355 Hartree
32	RY(2)O2 s(0.00%)p1.00(82.81%)d0.21(17.19%)	0.001010275	1.345493625 Hartree
33	RY(3)O2 s(62.01%)p0.57(35.10%)d0.05(2.88%)	0.000607739	1.994793728 Hartree
34	RY(4)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000052908	2.059267282 Hartree
35	RY(5)O2 s(0.00%)p1.00(17.30%)d4.78(82.70%)	0.000044286	2.447459634 Hartree
36	RY(6)O2 s(12.73%)p0.25(3.15%)d6.61(84.13%)	0.000042981	1.981272321 Hartree
37	RY(7)O2 s(41.27%)p0.65(26.87%)d0.77(31.86%)	0.000025443	2.001491801 Hartree
38	RY(8)O2 s(0.00%)p1.00(9.42%)d9.61(90.58%)	0.000000000	2.275314215 Hartree
39	RY(9)O2 s(36.04%)p0.01(0.53%)d1.76(63.43%)	0.000000006	2.747001677 Hartree
40	RY(10)O2 s(47.88%)p0.73(34.75%)d0.36(17.37%)	0.000000171	2.910445459 Hartree
41	RY(1)O3 s(0.00%)p1.00(90.50%)d0.10(9.50%)	0.001683433	1.250283364 Hartree
42	RY(2)O3 s(0.00%)p1.00(82.81%)d0.21(17.19%)	0.001010275	1.345493625 Hartree
43	RY(3)O3 s(62.01%)p0.57(35.10%)d0.05(2.88%)	0.000607739	1.994793728 Hartree
44	RY(4)O3 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000070385	2.057338247 Hartree
45	RY(5)O3 s(0.00%)p1.00(17.30%)d4.78(82.70%)	0.000044286	2.447459634 Hartree
46	RY(6)O3 s(12.73%)p0.25(3.15%)d6.61(84.13%)	0.000042981	1.981272321 Hartree
47	RY(7)O3 s(41.27%)p0.65(26.87%)d0.77(31.86%)	0.000025443	2.001491801 Hartree
48	RY(8)O3 s(47.88%)p0.73(34.75%)d0.36(17.37%)	0.000000171	2.910445454 Hartree
49	RY(9)O3 s(36.04%)p0.01(0.53%)d1.76(63.43%)	0.000000006	2.747001682 Hartree
50	RY(10)O3 s(0.00%)p1.00(9.42%)d9.61(90.58%)	0.000000000	2.275314215 Hartree
51	RY(1)O4 s(0.00%)p1.00(90.50%)d0.10(9.50%)	0.001683433	1.250283364 Hartree
52	RY(2)O4 s(0.00%)p1.00(82.81%)d0.21(17.19%)	0.001010275	1.345493625 Hartree
53	RY(3)O4 s(62.01%)p0.57(35.10%)d0.05(2.88%)	0.000607739	1.994793728 Hartree
54	RY(4)O4 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000070385	2.057338247 Hartree
55	RY(5)O4 s(0.00%)p1.00(17.30%)d4.78(82.70%)	0.000044286	2.447459634 Hartree
56	RY(6)O4 s(12.73%)p0.25(3.15%)d6.61(84.13%)	0.000042981	1.981272321 Hartree
57	RY(7)O4 s(41.27%)p0.65(26.87%)d0.77(31.86%)	0.000025443	2.001491801 Hartree
58	RY(8)O4 s(47.88%)p0.73(34.75%)d0.36(17.37%)	0.000000171	2.910445460 Hartree
59	RY(9)O4 s(36.04%)p0.01(0.53%)d1.76(63.43%)	0.000000006	2.747001676 Hartree
60	RY(10)O4 s(0.00%)p1.00(9.42%)d9.61(90.58%)	0.000000000	2.275314215 Hartree

Natural Bond Orbitals

Display Range		- / 60
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	1	1.999999954	-14.347822481 Hartree
2	CR(1)O2	2	1.999998478	-18.905770077 Hartree
3	CR(1)O3	3	1.999998478	-18.905770077 Hartree
4	CR(1)O4	4	1.999998478	-18.905770077 Hartree
5	LP(1)O2	5	1.983366796	-0.423704170 Hartree
6	LP(2)O2	6	1.916810883	-0.030362476 Hartree
7	LP(1)O3	7	1.983366796	-0.423704170 Hartree
8	LP(2)O3	8	1.916810883	-0.030362476 Hartree
9	LP(1)O4	9	1.983366796	-0.423704170 Hartree
10	LP(2)O4	10	1.916810883	-0.030362476 Hartree
11	BD(1)N1-O2	11, 12	1.998120820	-0.178167621 Hartree
12	BD(2)N1-O2	13, 14	1.997894266	-0.678954080 Hartree
13	BD(1)N1-O3	15, 16	1.997894266	-0.678954080 Hartree
14	BD(1)N1-O4	17, 18	1.997894266	-0.678954080 Hartree
15	BD(1)O3-O4	19, 20	1.995638177	-0.045122467 Hartree
16	BD*(1)O3-O4		1.210706842	-0.006192145 Hartree
17	BD*(1)N1-O2		0.778172605	0.091717971 Hartree
18	BD*(2)N1-O2		0.084426951	0.608403779 Hartree
19	BD*(1)N1-O3		0.084426951	0.608403779 Hartree
20	BD*(1)N1-O4		0.084426951	0.608403779 Hartree
21	RY(1)N1	21	0.018723457	1.230078633 Hartree
22	RY(2)N1	22	0.018723457	1.230078633 Hartree
23	RY(3)N1	23	0.007838434	2.192453968 Hartree
24	RY(4)N1	24	0.004308915	2.199283512 Hartree
25	RY(5)N1	25	0.004080409	2.548129867 Hartree
26	RY(6)N1	26	0.004080409	2.548129867 Hartree
27	RY(7)N1	27	0.001706404	3.343448746 Hartree
28	RY(8)N1	28	0.000001078	1.389583898 Hartree
29	RY(9)N1	29	0.000000000	0.930787516 Hartree
30	RY(10)N1	30	0.000000000	2.473894993 Hartree
31	RY(1)O2	31	0.001653662	1.246895355 Hartree
32	RY(2)O2	32	0.001010275	1.345493625 Hartree
33	RY(3)O2	33	0.000607739	1.994793728 Hartree
34	RY(4)O2	34	0.000052908	2.059267282 Hartree
35	RY(5)O2	35	0.000044286	2.447459634 Hartree
36	RY(6)O2	36	0.000042981	1.981272321 Hartree
37	RY(7)O2	37	0.000025443	2.001491801 Hartree
38	RY(8)O2	38	0.000000000	2.275314215 Hartree
39	RY(9)O2	39	0.000000006	2.747001677 Hartree
40	RY(10)O2	40	0.000000171	2.910445459 Hartree
41	RY(1)O3	41	0.001683433	1.250283364 Hartree
42	RY(2)O3	42	0.001010275	1.345493625 Hartree
43	RY(3)O3	43	0.000607739	1.994793728 Hartree
44	RY(4)O3	44	0.000070385	2.057338247 Hartree
45	RY(5)O3	45	0.000044286	2.447459634 Hartree
46	RY(6)O3	46	0.000042981	1.981272321 Hartree
47	RY(7)O3	47	0.000025443	2.001491801 Hartree
48	RY(8)O3	48	0.000000171	2.910445454 Hartree
49	RY(9)O3	49	0.000000006	2.747001682 Hartree
50	RY(10)O3	50	0.000000000	2.275314215 Hartree
51	RY(1)O4	51	0.001683433	1.250283364 Hartree
52	RY(2)O4	52	0.001010275	1.345493625 Hartree
53	RY(3)O4	53	0.000607739	1.994793728 Hartree
54	RY(4)O4	54	0.000070385	2.057338247 Hartree
55	RY(5)O4	55	0.000044286	2.447459634 Hartree
56	RY(6)O4	56	0.000042981	1.981272321 Hartree
57	RY(7)O4	57	0.000025443	2.001491801 Hartree
58	RY(8)O4	58	0.000000171	2.910445460 Hartree
59	RY(9)O4	59	0.000000006	2.747001676 Hartree
60	RY(10)O4	60	0.000000000	2.275314215 Hartree

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