WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	HNO3
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-280.878555301 Hartree
Dipole Moment	2.3524 Debye
Server	batch (114424)
CPU time	20.6 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	N	0.714372
2	O	-0.449782
3	H	0.430893
4	O	-0.368901
5	O	-0.326582

Molecular Orbitals

Display Range		- / 62
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.25320 Hartree
2	-	2	-19.22266 Hartree
3	-	2	-19.22219 Hartree
4	-	2	-14.65139 Hartree
5	-	2	-1.29741 Hartree
6	-	2	-1.11467 Hartree
7	-	2	-1.08796 Hartree
8	-	2	-0.70800 Hartree
9	-	2	-0.59667 Hartree
10	-	2	-0.58671 Hartree
11	-	2	-0.55560 Hartree
12	-	2	-0.48617 Hartree
13	-	2	-0.37671 Hartree
14	-	2	-0.36029 Hartree
15	-	2	-0.34840 Hartree
16	-	2	-0.32797 Hartree
17	-	0	-0.07667 Hartree
18	-	0	0.03924 Hartree
19	-	0	0.06768 Hartree
20	-	0	0.24243 Hartree
21	-	0	0.37049 Hartree
22	-	0	0.59679 Hartree
23	-	0	0.61950 Hartree
24	-	0	0.62553 Hartree
25	-	0	0.69914 Hartree
26	-	0	0.73990 Hartree
27	-	0	0.80605 Hartree
28	-	0	0.82239 Hartree
29	-	0	0.87227 Hartree
30	-	0	0.87576 Hartree
31	-	0	0.89948 Hartree
32	-	0	0.95212 Hartree
33	-	0	0.98694 Hartree
34	-	0	1.01565 Hartree
35	-	0	1.03592 Hartree
36	-	0	1.29219 Hartree
37	-	0	1.29780 Hartree
38	-	0	1.34925 Hartree
39	-	0	1.41633 Hartree
40	-	0	1.48837 Hartree
41	-	0	1.68806 Hartree
42	-	0	1.73515 Hartree
43	-	0	1.76099 Hartree
44	-	0	1.76247 Hartree
45	-	0	1.76904 Hartree
46	-	0	1.91404 Hartree
47	-	0	1.94242 Hartree
48	-	0	2.00883 Hartree
49	-	0	2.11977 Hartree
50	-	0	2.13418 Hartree
51	-	0	2.43024 Hartree
52	-	0	2.45367 Hartree
53	-	0	2.64629 Hartree
54	-	0	2.68168 Hartree
55	-	0	2.80526 Hartree
56	-	0	2.82411 Hartree
57	-	0	2.89825 Hartree
58	-	0	3.02006 Hartree
59	-	0	3.41101 Hartree
60	-	0	3.70954 Hartree
61	-	0	3.80800 Hartree
62	-	0	3.86398 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	0.73342
2	O	-0.54715
3	H	0.50209
4	O	-0.37204
5	O	-0.31632

Natural Atomic Orbitals

Display Range		- / 62
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1s)	1.999999899	-14.651350701 Hartree
2	N1 Val(2s)	1.049202111	-0.497759989 Hartree
3	N1 Ryd(3s)	0.002359147	1.977636815 Hartree
4	N1 Ryd(4s)	0.000583460	2.175653334 Hartree
5	N1 Val(2p)	0.993183770	-0.243934209 Hartree
6	N1 Ryd(3p)	0.020013419	0.795698184 Hartree
7	N1 Val(2p)	0.996325945	-0.292112313 Hartree
8	N1 Ryd(3p)	0.008522195	0.817565316 Hartree
9	N1 Val(2p)	1.173209712	-0.361022643 Hartree
10	N1 Ryd(3p)	0.001423350	0.653330482 Hartree
11	N1 Ryd(3d)	0.005348738	2.379475925 Hartree
12	N1 Ryd(3d)	0.005855585	2.018565900 Hartree
13	N1 Ryd(3d)	0.002617040	1.828865774 Hartree
14	N1 Ryd(3d)	0.007327659	2.438731666 Hartree
15	N1 Ryd(3d)	0.000607397	2.183564181 Hartree
16	O2 Cor(1s)	1.999998486	-19.253164750 Hartree
17	O2 Val(2s)	1.757666857	-0.839645571 Hartree
18	O2 Ryd(3s)	0.001266406	1.639648816 Hartree
19	O2 Ryd(4s)	0.000041410	3.532535094 Hartree
20	O2 Val(2p)	1.672928469	-0.374686331 Hartree
21	O2 Ryd(3p)	0.000628286	1.091938495 Hartree
22	O2 Val(2p)	1.231553235	-0.328996808 Hartree
23	O2 Ryd(3p)	0.001852573	0.977063679 Hartree
24	O2 Val(2p)	1.870271277	-0.373517194 Hartree
25	O2 Ryd(3p)	0.000836742	0.884788634 Hartree
26	O2 Ryd(3d)	0.002107652	2.150895056 Hartree
27	O2 Ryd(3d)	0.001938945	1.690130741 Hartree
28	O2 Ryd(3d)	0.000816931	1.896863388 Hartree
29	O2 Ryd(3d)	0.003156005	2.350636202 Hartree
30	O2 Ryd(3d)	0.002088909	2.095673038 Hartree
31	H3 Val(1s)	0.495595236	0.078842193 Hartree
32	H3 Ryd(2s)	0.002316091	0.607047803 Hartree
33	O4 Cor(1s)	1.999998398	-19.221928669 Hartree
34	O4 Val(2s)	1.754244428	-0.759429018 Hartree
35	O4 Ryd(3s)	0.001280126	1.670692076 Hartree
36	O4 Ryd(4s)	0.000035944	3.329036139 Hartree
37	O4 Val(2p)	1.307738774	-0.285505202 Hartree
38	O4 Ryd(3p)	0.000399497	1.093962997 Hartree
39	O4 Val(2p)	1.804787778	-0.321950523 Hartree
40	O4 Ryd(3p)	0.001053705	1.022639081 Hartree
41	O4 Val(2p)	1.488619325	-0.312760206 Hartree
42	O4 Ryd(3p)	0.001483279	0.940267249 Hartree
43	O4 Ryd(3d)	0.003536487	2.260329350 Hartree
44	O4 Ryd(3d)	0.003746165	2.019734805 Hartree
45	O4 Ryd(3d)	0.000460042	1.781021170 Hartree
46	O4 Ryd(3d)	0.003650831	2.350526579 Hartree
47	O4 Ryd(3d)	0.001002007	1.994403472 Hartree
48	O5 Cor(1s)	1.999998258	-19.222389107 Hartree
49	O5 Val(2s)	1.744360171	-0.748739915 Hartree
50	O5 Ryd(3s)	0.001820099	1.620360925 Hartree
51	O5 Ryd(4s)	0.000017587	3.369795979 Hartree
52	O5 Val(2p)	1.470102405	-0.292388813 Hartree
53	O5 Ryd(3p)	0.001002856	1.063495424 Hartree
54	O5 Val(2p)	1.640678067	-0.303505492 Hartree
55	O5 Ryd(3p)	0.001049056	1.043171617 Hartree
56	O5 Val(2p)	1.442649536	-0.306792758 Hartree
57	O5 Ryd(3p)	0.001711674	0.943245392 Hartree
58	O5 Ryd(3d)	0.003633225	2.391451582 Hartree
59	O5 Ryd(3d)	0.002822226	1.954210200 Hartree
60	O5 Ryd(3d)	0.001538171	1.860527738 Hartree
61	O5 Ryd(3d)	0.003899702	2.237607943 Hartree
62	O5 Ryd(3d)	0.001037244	2.005534677 Hartree

Natural Hybrid Orbitals

Display Range		- / 62
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)N1 s(100.00%)	1.999999899	-14.651350701 Hartree
2	CR(1)O2 s(100.00%)	1.999998486	-19.253164750 Hartree
3	CR(1)O4 s(100.00%)	1.999998398	-19.221928669 Hartree
4	CR(1)O5 s(100.00%)	1.999998258	-19.222389107 Hartree
5	LP(1)O2 s(59.66%)p0.68(40.28%)d0.00(0.06%)	1.986517581	-0.650821453 Hartree
6	LP(2)O2 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.873043755	-0.375693774 Hartree
7	LP(1)O4 s(75.85%)p0.32(24.13%)d0.00(0.02%)	1.977084699	-0.699299469 Hartree
8	LP(2)O4 s(0.15%)p99.99(99.65%)d1.29(0.20%)	1.847448146	-0.326895522 Hartree
9	LP(3)O4 s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.492659075	-0.313626639 Hartree
10	LP(1)O5 s(74.69%)p0.34(25.29%)d0.00(0.02%)	1.978767614	-0.687900745 Hartree
11	LP(2)O5 s(0.22%)p99.99(99.58%)d0.97(0.21%)	1.837988433	-0.319629839 Hartree
12	BD(1)N1(O2) 1s(25.56%)p2.91(74.29%)d0.01(0.15%)	1.032205707	-0.379305439 Hartree
13	BD(1)O2(N1) 2s(17.36%)p4.75(82.42%)d0.01(0.23%)	1.179826939	-0.401545472 Hartree
14	BD(1)N1(O4) 1s(36.92%)p1.71(62.96%)d0.00(0.12%)	1.007792898	-0.319032655 Hartree
15	BD(1)O4(N1) 4s(24.05%)p3.14(75.58%)d0.02(0.37%)	1.051483735	-0.331687046 Hartree
16	BD(1)N1(O5) 1s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.172020329	-0.356918523 Hartree
17	BD(1)O5(N1) 5s(0.00%)p1.00(99.67%)d0.00(0.33%)	1.446488437	-0.305959920 Hartree
18	BD(2)N1(O5) 1s(37.52%)p1.66(62.37%)d0.00(0.11%)	1.000754708	-0.307294318 Hartree
19	BD(2)O5(N1) 5s(25.17%)p2.96(74.44%)d0.02(0.38%)	1.048404112	-0.326490154 Hartree
20	BD(1)O2(H3) 2s(22.96%)p3.35(76.82%)d0.01(0.22%)	1.504624531	-0.486828617 Hartree
21	BD(1)H3(O2) 3s(100.00%)	0.495553147	0.085028593 Hartree
22	RY(1)N1 s(0.21%)p99.99(92.45%)d35.50(7.34%)	0.019904733	0.854631013 Hartree
23	RY(2)N1 s(5.57%)p9.07(50.48%)d7.89(43.95%)	0.013843309	1.449035692 Hartree
24	RY(3)N1 s(0.00%)p1.00(0.44%)d99.99(99.56%)	0.008675102	2.014001870 Hartree
25	RY(4)N1 s(0.79%)p6.97(5.54%)d99.99(93.67%)	0.004059680	2.313501283 Hartree
26	RY(5)N1 s(13.21%)p2.59(34.17%)d3.98(52.61%)	0.003744240	2.119622003 Hartree
27	RY(6)N1 s(0.00%)p1.00(2.62%)d37.13(97.38%)	0.002410256	1.792217442 Hartree
28	RY(7)N1 s(69.07%)p0.22(15.28%)d0.23(15.65%)	0.000857026	2.733454734 Hartree
29	RY(8)N1 s(95.08%)p0.02(2.34%)d0.03(2.58%)	0.000311462	1.015558549 Hartree
30	RY(9)N1 s(0.00%)p1.00(97.21%)d0.03(2.79%)	0.000000000	0.690438725 Hartree
31	RY(10)N1 s(16.07%)p0.01(0.11%)d5.22(83.82%)	0.000000078	2.254348049 Hartree
32	RY(1)O2 s(60.49%)p0.54(32.56%)d0.11(6.95%)	0.001528560	1.361556464 Hartree
33	RY(2)O2 s(0.00%)p1.00(80.18%)d0.25(19.82%)	0.000769099	1.018007198 Hartree
34	RY(3)O2 s(4.70%)p15.44(72.62%)d4.82(22.68%)	0.000473856	1.228676171 Hartree
35	RY(4)O2 s(1.83%)p16.32(29.82%)d37.41(68.35%)	0.000214433	1.831361839 Hartree
36	RY(5)O2 s(24.84%)p2.20(54.68%)d0.82(20.48%)	0.000096113	1.158207428 Hartree
37	RY(6)O2 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000051041	1.682133521 Hartree
38	RY(7)O2 s(70.65%)p0.01(0.61%)d0.41(28.74%)	0.000006052	3.378300426 Hartree
39	RY(8)O2 s(4.20%)p2.23(9.37%)d20.59(86.43%)	0.000001721	2.297216752 Hartree
40	RY(9)O2 s(0.00%)p1.00(19.83%)d4.04(80.17%)	0.000000000	1.773818625 Hartree
41	RY(10)O2 s(33.32%)p0.02(0.82%)d1.98(65.86%)	0.000000016	2.578938131 Hartree
42	RY(1)H3 s(100.00%)	0.002358180	0.600861403 Hartree
43	RY(1)O4 s(0.00%)p1.00(92.32%)d0.08(7.68%)	0.001606785	0.965922221 Hartree
44	RY(2)O4 s(0.53%)p99.99(88.33%)d20.95(11.14%)	0.001109529	1.036148655 Hartree
45	RY(3)O4 s(81.51%)p0.16(12.98%)d0.07(5.51%)	0.000499228	1.905384680 Hartree
46	RY(4)O4 s(1.07%)p8.67(9.31%)d83.50(89.62%)	0.000058542	2.148146331 Hartree
47	RY(5)O4 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000042949	1.775892342 Hartree
48	RY(6)O4 s(36.99%)p1.21(44.74%)d0.49(18.26%)	0.000030926	1.444227628 Hartree
49	RY(7)O4 s(48.34%)p0.06(2.73%)d1.01(48.93%)	0.000013200	2.565370900 Hartree
50	RY(8)O4 s(19.44%)p2.14(41.59%)d2.00(38.97%)	0.000001511	2.387127014 Hartree
51	RY(9)O4 s(0.00%)p1.00(7.92%)d11.63(92.08%)	0.000000000	2.000075094 Hartree
52	RY(10)O4 s(12.06%)p0.08(0.95%)d7.21(86.99%)	0.000000060	2.226181781 Hartree
53	RY(1)O5 s(0.00%)p1.00(94.05%)d0.06(5.95%)	0.002195679	0.956801795 Hartree
54	RY(2)O5 s(9.83%)p8.55(84.01%)d0.63(6.16%)	0.001790486	1.074884451 Hartree
55	RY(3)O5 s(66.42%)p0.40(26.82%)d0.10(6.76%)	0.000544259	1.832550036 Hartree
56	RY(4)O5 s(9.05%)p0.35(3.17%)d9.70(87.78%)	0.000062563	2.228251747 Hartree
57	RY(5)O5 s(0.00%)p1.00(0.10%)d99.99(99.90%)	0.000037492	1.769830150 Hartree
58	RY(6)O5 s(30.01%)p1.74(52.20%)d0.59(17.79%)	0.000033294	1.298795025 Hartree
59	RY(7)O5 s(7.58%)p0.20(1.50%)d12.00(90.92%)	0.000007919	2.069440933 Hartree
60	RY(8)O5 s(1.43%)p9.29(13.32%)d59.41(85.24%)	0.000001649	2.027746093 Hartree
61	RY(9)O5 s(0.00%)p1.00(6.18%)d15.17(93.82%)	0.000000000	2.030518546 Hartree
62	RY(10)O5 s(75.60%)p0.26(19.67%)d0.06(4.73%)	0.000000080	3.189136379 Hartree

Natural Bond Orbitals

Display Range		- / 62
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)N1	2957	1.999999899	-14.651350701 Hartree
2	CR(1)O2	2958	1.999998486	-19.253164750 Hartree
3	CR(1)O4	2959	1.999998398	-19.221928669 Hartree
4	CR(1)O5	2960	1.999998258	-19.222389107 Hartree
5	LP(1)O2	2961	1.986517581	-0.650821453 Hartree
6	LP(2)O2	2962	1.873043755	-0.375693774 Hartree
7	LP(1)O4	2963	1.977084699	-0.699299469 Hartree
8	LP(2)O4	2964	1.847448146	-0.326895522 Hartree
9	LP(3)O4	2965	1.492659075	-0.313626639 Hartree
10	LP(1)O5	2966	1.978767614	-0.687900745 Hartree
11	LP(2)O5	2967	1.837988433	-0.319629839 Hartree
12	BD(1)N1-O2	2968, 2969	1.993401750	-0.857028007 Hartree
13	BD(1)N1-O4	2970, 2971	1.996776971	-1.038568692 Hartree
14	BD(1)N1-O5	2972, 2973	1.997848978	-0.499746601 Hartree
15	BD(2)N1-O5	2974, 2975	1.995874831	-1.053289309 Hartree
16	BD(1)O2-H3	2976, 2977	1.988732066	-0.758274166 Hartree
17	BD*(1)N1-O2		0.218630896	0.076177095 Hartree
18	BD*(1)N1-O4		0.062499662	0.387848991 Hartree
19	BD*(1)N1-O5		0.620659788	-0.163131843 Hartree
20	BD*(2)N1-O5		0.053283989	0.419504837 Hartree
21	BD*(1)O2-H3		0.011445612	0.356474142 Hartree
22	RY(1)N1	2978	0.019904733	0.854631013 Hartree
23	RY(2)N1	2979	0.013843309	1.449035692 Hartree
24	RY(3)N1	2980	0.008675102	2.014001870 Hartree
25	RY(4)N1	2981	0.004059680	2.313501283 Hartree
26	RY(5)N1	2982	0.003744240	2.119622003 Hartree
27	RY(6)N1	2983	0.002410256	1.792217442 Hartree
28	RY(7)N1	2984	0.000857026	2.733454734 Hartree
29	RY(8)N1	2985	0.000311462	1.015558549 Hartree
30	RY(9)N1	2986	0.000000000	0.690438725 Hartree
31	RY(10)N1	2987	0.000000078	2.254348049 Hartree
32	RY(1)O2	2988	0.001528560	1.361556464 Hartree
33	RY(2)O2	2989	0.000769099	1.018007198 Hartree
34	RY(3)O2	2990	0.000473856	1.228676171 Hartree
35	RY(4)O2	2991	0.000214433	1.831361839 Hartree
36	RY(5)O2	2992	0.000096113	1.158207428 Hartree
37	RY(6)O2	2993	0.000051041	1.682133521 Hartree
38	RY(7)O2	2994	0.000006052	3.378300426 Hartree
39	RY(8)O2	2995	0.000001721	2.297216752 Hartree
40	RY(9)O2	2996	0.000000000	1.773818625 Hartree
41	RY(10)O2	2997	0.000000016	2.578938131 Hartree
42	RY(1)H3	2998	0.002358180	0.600861403 Hartree
43	RY(1)O4	2999	0.001606785	0.965922221 Hartree
44	RY(2)O4	3000	0.001109529	1.036148655 Hartree
45	RY(3)O4	3001	0.000499228	1.905384680 Hartree
46	RY(4)O4	3002	0.000058542	2.148146331 Hartree
47	RY(5)O4	3003	0.000042949	1.775892342 Hartree
48	RY(6)O4	3004	0.000030926	1.444227628 Hartree
49	RY(7)O4	3005	0.000013200	2.565370900 Hartree
50	RY(8)O4	3006	0.000001511	2.387127014 Hartree
51	RY(9)O4	3007	0.000000000	2.000075094 Hartree
52	RY(10)O4	3008	0.000000060	2.226181781 Hartree
53	RY(1)O5	3009	0.002195679	0.956801795 Hartree
54	RY(2)O5	3010	0.001790486	1.074884451 Hartree
55	RY(3)O5	3011	0.000544259	1.832550036 Hartree
56	RY(4)O5	3012	0.000062563	2.228251747 Hartree
57	RY(5)O5	3013	0.000037492	1.769830150 Hartree
58	RY(6)O5	3014	0.000033294	1.298795025 Hartree
59	RY(7)O5	3015	0.000007919	2.069440933 Hartree
60	RY(8)O5	3016	0.000001649	2.027746093 Hartree
61	RY(9)O5	3017	0.000000000	2.030518546 Hartree
62	RY(10)O5	3018	0.000000080	3.189136379 Hartree

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