WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	NO3(1-)
Symmetry	D3H
Basis	6-31G(d)
RB3LYP Energy	-280.335867395 Hartree
Dipole Moment	0.0000 Debye
Server	batch (498898)
CPU time	2.7 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 60
Orbital	Symmetry	Occupancy	Energy	Actions
1	E'	2	-18.90588 Hartree
2	E'	2	-18.90588 Hartree
3	A1'	2	-18.90585 Hartree
4	A1'	2	-14.34786 Hartree
5	A1'	2	-0.97873 Hartree
6	E'	2	-0.76480 Hartree
7	E'	2	-0.76480 Hartree
8	A1'	2	-0.35519 Hartree
9	A2"	2	-0.28634 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	0.21697 Hartree
18	A1'	0	0.43139 Hartree
19	E'	0	0.58444 Hartree
20	E'	0	0.58444 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	1.10125 Hartree
27	E'	0	1.10125 Hartree
28	E"	0	1.17453 Hartree
29	E"	0	1.17453 Hartree
30	E'	0	1.21827 Hartree
31	E'	0	1.21827 Hartree
32	A2"	0	1.25300 Hartree
33	A2'	0	1.30358 Hartree
34	A1'	0	1.35004 Hartree
35	E"	0	1.61785 Hartree
36	E"	0	1.61785 Hartree
37	E'	0	1.73831 Hartree
38	E'	0	1.73831 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	2.28163 Hartree
46	E'	0	2.29405 Hartree
47	E'	0	2.29405 Hartree
48	A2"	0	2.42898 Hartree
49	A1'	0	2.51313 Hartree
50	E"	0	2.87131 Hartree
51	E"	0	2.87131 Hartree
52	E'	0	3.03685 Hartree
53	E'	0	3.03685 Hartree
54	A1'	0	3.05512 Hartree
55	E'	0	3.26162 Hartree
56	E'	0	3.26162 Hartree
57	A1'	0	3.58286 Hartree
58	E'	0	4.02662 Hartree
59	E'	0	4.02662 Hartree
60	A1'	0	4.04795 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	0.71654
2	O	-0.57218
3	O	-0.57218
4	O	-0.57218

Natural Atomic Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1S)	1.999864692	-14.217070467 Hartree
2	N1 Val(2S)	1.047845530	-0.272934041 Hartree
3	N1 Ryd(4S)	0.001525105	3.266029120 Hartree
4	N1 Ryd(3S)	0.000016713	1.376233531 Hartree
5	N1 Val(2p)	1.000840579	-0.001304090 Hartree
6	N1 Ryd(3p)	0.017909570	1.079912912 Hartree
7	N1 Val(2p)	1.000840579	-0.001304090 Hartree
8	N1 Ryd(3p)	0.017909570	1.079912912 Hartree
9	N1 Val(2p)	1.173608463	-0.064624409 Hartree
10	N1 Ryd(3p)	0.002637442	0.928607037 Hartree
11	N1 Ryd(3d)	0.005323624	2.686918143 Hartree
12	N1 Ryd(3d)	0.004672826	2.216658902 Hartree
13	N1 Ryd(3d)	0.004672826	2.216658902 Hartree
14	N1 Ryd(3d)	0.005323624	2.686918143 Hartree
15	N1 Ryd(3d)	0.000471350	2.559012465 Hartree
16	O2 Cor(1S)	1.999819789	-18.710444773 Hartree
17	O2 Val(2S)	1.772246168	-0.646257499 Hartree
18	O2 Ryd(3S)	0.002393366	1.580644179 Hartree
19	O2 Ryd(4S)	0.000125364	3.587893005 Hartree
20	O2 Val(2p)	1.915618344	-0.030223833 Hartree
21	O2 Ryd(3p)	0.000947236	1.253733856 Hartree
22	O2 Val(2p)	1.272136814	-0.008989375 Hartree
23	O2 Ryd(3p)	0.000810510	1.303180021 Hartree
24	O2 Val(2p)	1.600621365	-0.024242294 Hartree
25	O2 Ryd(3p)	0.001547156	1.196732515 Hartree
26	O2 Ryd(3d)	0.001396887	2.614085814 Hartree
27	O2 Ryd(3d)	0.000065443	2.058881861 Hartree
28	O2 Ryd(3d)	0.002568850	2.313488291 Hartree
29	O2 Ryd(3d)	0.001575083	2.772863574 Hartree
30	O2 Ryd(3d)	0.000306793	2.338548837 Hartree
31	O3 Cor(1S)	1.999819789	-18.710444773 Hartree
32	O3 Val(2S)	1.772246168	-0.646257499 Hartree
33	O3 Ryd(3S)	0.002393366	1.580644179 Hartree
34	O3 Ryd(4S)	0.000125364	3.587893005 Hartree
35	O3 Val(2p)	1.433007197	-0.014297990 Hartree
36	O3 Ryd(3p)	0.000844691	1.290818480 Hartree
37	O3 Val(2p)	1.754747962	-0.024915218 Hartree
38	O3 Ryd(3p)	0.000913055	1.266095397 Hartree
39	O3 Val(2p)	1.600621365	-0.024242294 Hartree
40	O3 Ryd(3p)	0.001547156	1.196732515 Hartree
41	O3 Ryd(3d)	0.001530534	2.733169134 Hartree
42	O3 Ryd(3d)	0.001942998	2.249836684 Hartree
43	O3 Ryd(3d)	0.000691295	2.122533469 Hartree
44	O3 Ryd(3d)	0.001441436	2.653780254 Hartree
45	O3 Ryd(3d)	0.000306793	2.338548837 Hartree
46	O4 Cor(1S)	1.999819789	-18.710444773 Hartree
47	O4 Val(2S)	1.772246168	-0.646257499 Hartree
48	O4 Ryd(3S)	0.002393366	1.580644179 Hartree
49	O4 Ryd(4S)	0.000125364	3.587893005 Hartree
50	O4 Val(2p)	1.433007197	-0.014297990 Hartree
51	O4 Ryd(3p)	0.000844691	1.290818480 Hartree
52	O4 Val(2p)	1.754747962	-0.024915218 Hartree
53	O4 Ryd(3p)	0.000913055	1.266095397 Hartree
54	O4 Val(2p)	1.600621365	-0.024242294 Hartree
55	O4 Ryd(3p)	0.001547156	1.196732515 Hartree
56	O4 Ryd(3d)	0.001530534	2.733169134 Hartree
57	O4 Ryd(3d)	0.001942998	2.249836684 Hartree
58	O4 Ryd(3d)	0.000691295	2.122533469 Hartree
59	O4 Ryd(3d)	0.001441436	2.653780254 Hartree
60	O4 Ryd(3d)	0.000306793	2.338548837 Hartree

Natural Hybrid Orbitals

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)N1(O2) 1s(33.32%)p2.00(66.57%)d0.00(0.11%)	1.016817780	-0.082379048 Hartree
2	BD(1)O2(N1) 2s(23.05%)p3.33(76.81%)d0.01(0.14%)	1.064909041	-0.088366042 Hartree
3	BD(2)N1(O2) 1s(0.00%)p1.00(99.67%)d0.00(0.33%)	1.172418423	-0.061065253 Hartree
4	BD(2)O2(N1) 2s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.602914832	-0.023760638 Hartree
5	BD(1)N1(O3) 1s(33.32%)p2.00(66.57%)d0.00(0.11%)	1.016817780	-0.082379048 Hartree
6	BD(1)O3(N1) 3s(23.05%)p3.33(76.81%)d0.01(0.14%)	1.064909041	-0.088366042 Hartree
7	BD(1)N1(O4) 1s(33.32%)p2.00(66.57%)d0.00(0.11%)	1.016817780	-0.082379048 Hartree
8	BD(1)O4(N1) 4s(23.05%)p3.33(76.81%)d0.01(0.14%)	1.064909041	-0.088366042 Hartree
9	BD(1)O3(O4) 3s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.602859553	-0.025224550 Hartree
10	BD(1)O4(O3) 4s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.602859553	-0.025224550 Hartree
11	CR(1)N1 s(100.00%)	1.999864693	-14.217022647 Hartree
12	CR(1)O2 s(100.00%)p0.00(0.00%)	1.999818672	-18.711597279 Hartree
13	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999818672	-18.711597279 Hartree
14	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999818672	-18.711597279 Hartree
15	LP(1)O2 s(77.08%)p0.30(22.92%)d0.00(0.00%)	1.983062900	-0.553616351 Hartree
16	LP(2)O2 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.916956367	-0.030828123 Hartree
17	LP(1)O3 s(77.08%)p0.30(22.92%)d0.00(0.00%)	1.983062900	-0.553616351 Hartree
18	LP(2)O3 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.916956367	-0.030828123 Hartree
19	LP(1)O4 s(77.08%)p0.30(22.92%)d0.00(0.00%)	1.983062900	-0.553616351 Hartree
20	LP(2)O4 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.916956367	-0.030828123 Hartree
21	RY(1)N1 s(0.00%)p1.00(89.95%)d0.11(10.05%)	0.019296092	1.211144856 Hartree
22	RY*(2)N1 s(0.00%)p1.00(89.95%)d0.11(10.05%)	0.019296092	1.211144856 Hartree
23	RY*(3)N1 s(0.00%)p1.00(0.33%)d99.99(99.67%)	0.008500309	2.209193278 Hartree
24	RY*(4)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.004672826	2.216658902 Hartree
25	RY*(5)N1 s(0.00%)p1.00(10.20%)d8.80(89.80%)	0.003584339	2.542384209 Hartree
26	RY*(6)N1 s(0.00%)p1.00(10.20%)d8.80(89.80%)	0.003584339	2.542384209 Hartree
27	RY*(7)N1 s(87.05%)p0.00(0.00%)d0.15(12.95%)	0.001762835	3.380156460 Hartree
28	RY*(8)N1 s(63.44%)p0.00(0.00%)d0.58(36.56%)	0.000027906	1.430350502 Hartree
29	RY*(9)N1 s(0.00%)p1.00(100.00%)	-0.000000000	0.932513505 Hartree
30	RY*(10)N1 s(49.54%)p0.00(0.00%)d1.02(50.46%)	0.000001299	2.388919238 Hartree
31	RY*(1)O2 s(0.00%)p1.00(95.73%)d0.04(4.27%)	0.001822539	1.222787140 Hartree
32	RY*(2)O2 s(65.65%)p0.40(26.36%)d0.12(7.99%)	0.001552572	1.910833918 Hartree
33	RY*(3)O2 s(0.00%)p1.00(92.99%)d0.08(7.01%)	0.000998612	1.299569025 Hartree
34	RY*(4)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000065443	2.058881861 Hartree
35	RY*(5)O2 s(4.08%)p6.51(26.54%)d17.03(69.38%)	0.000044589	2.318786649 Hartree
36	RY*(6)O2 s(33.05%)p1.32(43.78%)d0.70(23.17%)	0.000019130	1.588507765 Hartree
37	RY*(7)O2 s(95.87%)p0.02(1.97%)d0.02(2.16%)	0.000005789	3.364023622 Hartree
38	RY*(8)O2 s(0.00%)p1.00(4.45%)d21.47(95.55%)	0.000000000	2.286952010 Hartree
39	RY*(9)O2 s(0.00%)p1.00(7.08%)d13.13(92.92%)	0.000007488	2.568854935 Hartree
40	RY*(10)O2 s(1.22%)p1.33(1.62%)d79.81(97.16%)	0.000001195	2.388865686 Hartree
41	RY*(1)O3 s(0.00%)p1.00(95.43%)d0.05(4.57%)	0.001856226	1.226503431 Hartree
42	RY*(2)O3 s(65.65%)p0.40(26.36%)d0.12(7.99%)	0.001552572	1.910833918 Hartree
43	RY*(3)O3 s(0.00%)p1.00(92.99%)d0.08(7.01%)	0.000998612	1.299569025 Hartree
44	RY*(4)O3 s(0.00%)p1.00(0.26%)d99.99(99.74%)	0.000087035	2.056629482 Hartree
45	RY*(5)O3 s(4.08%)p6.51(26.54%)d17.03(69.38%)	0.000044589	2.318786649 Hartree
46	RY*(6)O3 s(33.05%)p1.32(43.78%)d0.70(23.17%)	0.000019130	1.588507761 Hartree
47	RY*(7)O3 s(0.00%)p1.00(4.45%)d21.47(95.55%)	-0.000000000	2.286952010 Hartree
48	RY*(8)O3 s(95.92%)p0.02(2.03%)d0.02(2.05%)	0.000005698	3.373033493 Hartree
49	RY*(9)O3 s(0.00%)p1.00(7.08%)d13.13(92.92%)	0.000007488	2.568854938 Hartree
50	RY*(10)O3 s(1.17%)p1.33(1.56%)d82.96(97.27%)	0.000001286	2.379855817 Hartree
51	RY*(1)O4 s(0.00%)p1.00(95.43%)d0.05(4.57%)	0.001856226	1.226503431 Hartree
52	RY*(2)O4 s(65.65%)p0.40(26.36%)d0.12(7.99%)	0.001552572	1.910833918 Hartree
53	RY*(3)O4 s(0.00%)p1.00(92.99%)d0.08(7.01%)	0.000998612	1.299569025 Hartree
54	RY*(4)O4 s(0.00%)p1.00(0.26%)d99.99(99.74%)	0.000087035	2.056629482 Hartree
55	RY*(5)O4 s(4.08%)p6.51(26.54%)d17.03(69.38%)	0.000044589	2.318786650 Hartree
56	RY*(6)O4 s(33.05%)p1.32(43.78%)d0.70(23.17%)	0.000019130	1.588507761 Hartree
57	RY*(7)O4 s(0.00%)p1.00(4.45%)d21.47(95.55%)	-0.000000000	2.286952010 Hartree
58	RY*(8)O4 s(95.92%)p0.02(2.03%)d0.02(2.05%)	0.000005698	3.373033492 Hartree
59	RY*(9)O4 s(0.00%)p1.00(7.08%)d13.13(92.92%)	0.000007488	2.568854938 Hartree
60	RY*(10)O4 s(1.17%)p1.33(1.56%)d82.96(97.27%)	0.000001286	2.379855817 Hartree

Natural Bond Orbitals

Display Range		- / 60
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)N1-O2	890, 891	1.998076196	-0.781644831 Hartree
2	BD(2)N1-O2	892, 893	1.997923949	-0.178001148 Hartree
3	BD(1)N1-O3	894, 895	1.998076196	-0.781644831 Hartree
4	BD(1)N1-O4	896, 897	1.998076196	-0.781644831 Hartree
5	BD*(1)O3-O4		1.995261729	-0.044673094 Hartree
6	BD(1)O3-O4	898, 899	1.210457375	-0.005776006 Hartree
7	CR(1)N1	900	1.999864693	-14.217022647 Hartree
8	CR(1)O2	901	1.999818671	-18.711597269 Hartree
9	CR(1)O3	902	1.999818671	-18.711597269 Hartree
10	CR(1)O4	903	1.999818671	-18.711597269 Hartree
11	LP(1)O2	904	1.983062899	-0.553616350 Hartree
12	LP(2)O2	905	1.916956367	-0.030828123 Hartree
13	LP(1)O3	906	1.983062899	-0.553616350 Hartree
14	LP(2)O3	907	1.916956367	-0.030828123 Hartree
15	LP(1)O4	908	1.983062899	-0.553616350 Hartree
16	LP(2)O4	909	1.916956367	-0.030828123 Hartree
17	RY(1)N1	910	0.019296092	1.211144856 Hartree
18	RY*(2)N1	911	0.019296092	1.211144856 Hartree
19	RY*(3)N1	912	0.008500309	2.209193278 Hartree
20	RY*(4)N1	913	0.004672826	2.216658902 Hartree
21	RY*(5)N1	914	0.003584339	2.542384209 Hartree
22	RY*(6)N1	915	0.003584339	2.542384209 Hartree
23	RY*(7)N1	916	0.001762835	3.380156460 Hartree
24	RY*(8)N1	917	0.000027906	1.430350502 Hartree
25	RY*(9)N1	918	-0.000000000	0.932513505 Hartree
26	RY*(10)N1	919	0.000001299	2.388919238 Hartree
27	RY*(1)O2	920	0.001822539	1.222787140 Hartree
28	RY*(2)O2	921	0.001552572	1.910833918 Hartree
29	RY*(3)O2	922	0.000998612	1.299569025 Hartree
30	RY*(4)O2	923	0.000065443	2.058881861 Hartree
31	RY*(5)O2	924	0.000044589	2.318786649 Hartree
32	RY*(6)O2	925	0.000019130	1.588507765 Hartree
33	RY*(7)O2	926	0.000005789	3.364023622 Hartree
34	RY*(8)O2	927	0.000000000	2.286952010 Hartree
35	RY*(9)O2	928	0.000007488	2.568854935 Hartree
36	RY*(10)O2	929	0.000001195	2.388865686 Hartree
37	RY*(1)O3	930	0.001856226	1.226503431 Hartree
38	RY*(2)O3	931	0.001552572	1.910833918 Hartree
39	RY*(3)O3	932	0.000998612	1.299569025 Hartree
40	RY*(4)O3	933	0.000087035	2.056629482 Hartree
41	RY*(5)O3	934	0.000044589	2.318786649 Hartree
42	RY*(6)O3	935	0.000019130	1.588507761 Hartree
43	RY*(7)O3	936	-0.000000000	2.286952010 Hartree
44	RY*(8)O3	937	0.000005698	3.373033493 Hartree
45	RY*(9)O3	938	0.000007488	2.568854938 Hartree
46	RY*(10)O3	939	0.000001286	2.379855817 Hartree
47	RY*(1)O4	940	0.001856226	1.226503431 Hartree
48	RY*(2)O4	941	0.001552572	1.910833918 Hartree
49	RY*(3)O4	942	0.000998612	1.299569025 Hartree
50	RY*(4)O4	943	0.000087035	2.056629482 Hartree
51	RY*(5)O4	944	0.000044589	2.318786650 Hartree
52	RY*(6)O4	945	0.000019130	1.588507761 Hartree
53	RY*(7)O4	946	-0.000000000	2.286952010 Hartree
54	RY*(8)O4	947	0.000005698	3.373033492 Hartree
55	RY*(9)O4	948	0.000007488	2.568854938 Hartree
56	RY*(10)O4	949	0.000001286	2.379855817 Hartree
57	BD*(1)N1-O2		0.083650624	0.610899742 Hartree
58	BD*(2)N1-O2		0.777409305	0.093175256 Hartree
59	BD*(1)N1-O3		0.083650624	0.610899742 Hartree
60	BD*(1)N1-O4		0.083650624	0.610899742 Hartree

Quote