WebMO Job Summary

556272: HO3N nitric acid Cs, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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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 -280.878559753 Hartree
Dipole Moment 2.3540 Debye
Server batch (569335)
CPU time 31.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 12.8795343 0.42961502054
b 12.0478654 0.40187353212
c 6.2249130 0.20764074725

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.25321 Ha
2 - 2 - -19.22259 Ha
3 - 2 - -19.2222 Ha
4 - 2 - -14.65138 Ha
5 - 2 - -1.29746 Ha
6 - 2 - -1.11466 Ha
7 - 2 - -1.088 Ha
8 - 2 - -0.708 Ha
9 - 2 - -0.59666 Ha
10 - 2 - -0.58674 Ha
11 - 2 - -0.5556 Ha
12 - 2 - -0.48616 Ha
13 - 2 - -0.37672 Ha
14 - 2 - -0.3603 Ha
15 - 2 - -0.34839 Ha
16 - 2 - -0.32795 Ha
17 - 0 - -0.07663 Ha
18 - 0 - 0.03921 Ha
19 - 0 - 0.06767 Ha
20 - 0 - 0.24264 Ha
21 - 0 - 0.37051 Ha
22 - 0 - 0.59679 Ha
23 - 0 - 0.61951 Ha
24 - 0 - 0.62552 Ha
25 - 0 - 0.69913 Ha
26 - 0 - 0.73989 Ha
27 - 0 - 0.80603 Ha
28 - 0 - 0.8224 Ha
29 - 0 - 0.87227 Ha
30 - 0 - 0.87572 Ha
31 - 0 - 0.8995 Ha
32 - 0 - 0.95213 Ha
33 - 0 - 0.98695 Ha
34 - 0 - 1.01563 Ha
35 - 0 - 1.0359 Ha
36 - 0 - 1.29212 Ha
37 - 0 - 1.29781 Ha
38 - 0 - 1.34929 Ha
39 - 0 - 1.41639 Ha
40 - 0 - 1.48847 Ha
41 - 0 - 1.68808 Ha
42 - 0 - 1.73526 Ha
43 - 0 - 1.76096 Ha
44 - 0 - 1.76244 Ha
45 - 0 - 1.76911 Ha
46 - 0 - 1.9142 Ha
47 - 0 - 1.94247 Ha
48 - 0 - 2.00881 Ha
49 - 0 - 2.11981 Ha
50 - 0 - 2.13424 Ha
51 - 0 - 2.43013 Ha
52 - 0 - 2.45384 Ha
53 - 0 - 2.64634 Ha
54 - 0 - 2.68171 Ha
55 - 0 - 2.80541 Ha
56 - 0 - 2.82407 Ha
57 - 0 - 2.89838 Ha
58 - 0 - 3.02024 Ha
59 - 0 - 3.41099 Ha
60 - 0 - 3.70966 Ha
61 - 0 - 3.80797 Ha
62 - 0 - 3.86404 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N 0.73701  
2 O -0.54799  
3 H 0.50233  
4 O -0.31805  
5 O -0.37329  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 N1 Cor(1s) 1.999999898 - -14.651345506 Hartree
2 N1 Val(2s) 1.049483183 - -0.497615601 Hartree
3 N1 Ryd(3s) 0.002367432 - 1.978499780 Hartree
4 N1 Ryd(4s) 0.000576608 - 2.169900799 Hartree
5 N1 Val(2p) 0.990616141 - -0.240511971 Hartree
6 N1 Ryd(3p) 0.019895691 - 0.798832390 Hartree
7 N1 Val(2p) 0.995104438 - -0.290736399 Hartree
8 N1 Ryd(3p) 0.008568160 - 0.819747563 Hartree
9 N1 Val(2p) 1.173523123 - -0.361259523 Hartree
10 N1 Ryd(3p) 0.001369072 - 0.652924829 Hartree
11 N1 Ryd(3d) 0.005232929 - 2.393643925 Hartree
12 N1 Ryd(3d) 0.005877974 - 2.020014882 Hartree
13 N1 Ryd(3d) 0.002643756 - 1.826975580 Hartree
14 N1 Ryd(3d) 0.007137996 - 2.459149179 Hartree
15 N1 Ryd(3d) 0.000596363 - 2.187419519 Hartree
16 O2 Cor(1s) 1.999997970 - -19.253176994 Hartree
17 O2 Val(2s) 1.758120540 - -0.839991095 Hartree
18 O2 Ryd(3s) 0.001311805 - 1.627963708 Hartree
19 O2 Ryd(4s) 0.000041192 - 3.532305216 Hartree
20 O2 Val(2p) 1.673207956 - -0.374830247 Hartree
21 O2 Ryd(3p) 0.000670085 - 1.093349590 Hartree
22 O2 Val(2p) 1.231626167 - -0.328710321 Hartree
23 O2 Ryd(3p) 0.001786112 - 0.983761674 Hartree
24 O2 Val(2p) 1.870280484 - -0.373514515 Hartree
25 O2 Ryd(3p) 0.000819752 - 0.884278055 Hartree
26 O2 Ryd(3d) 0.002112128 - 2.150709975 Hartree
27 O2 Ryd(3d) 0.001936385 - 1.690005475 Hartree
28 O2 Ryd(3d) 0.000811954 - 1.897952809 Hartree
29 O2 Ryd(3d) 0.003166476 - 2.352398503 Hartree
30 O2 Ryd(3d) 0.002101686 - 2.095604858 Hartree
31 H3 Val(1s) 0.495348070 - 0.079613060 Hartree
32 H3 Ryd(2s) 0.002319631 - 0.603774734 Hartree
33 O4 Cor(1s) 1.999997715 - -19.222387534 Hartree
34 O4 Val(2s) 1.745117999 - -0.749271995 Hartree
35 O4 Ryd(3s) 0.002021570 - 1.607211199 Hartree
36 O4 Ryd(4s) 0.000016712 - 3.368113810 Hartree
37 O4 Val(2p) 1.469944498 - -0.292240285 Hartree
38 O4 Ryd(3p) 0.001050969 - 1.067561258 Hartree
39 O4 Val(2p) 1.641415692 - -0.303752861 Hartree
40 O4 Ryd(3p) 0.001161395 - 1.040848966 Hartree
41 O4 Val(2p) 1.442661764 - -0.306698570 Hartree
42 O4 Ryd(3p) 0.001674101 - 0.943130167 Hartree
43 O4 Ryd(3d) 0.003637649 - 2.395429041 Hartree
44 O4 Ryd(3d) 0.002812855 - 1.955576664 Hartree
45 O4 Ryd(3d) 0.001537498 - 1.859531643 Hartree
46 O4 Ryd(3d) 0.003945685 - 2.231862938 Hartree
47 O4 Ryd(3d) 0.001058005 - 2.002054253 Hartree
48 O5 Cor(1s) 1.999997852 - -19.222008994 Hartree
49 O5 Val(2s) 1.754915791 - -0.759978125 Hartree
50 O5 Ryd(3s) 0.001394371 - 1.653268626 Hartree
51 O5 Ryd(4s) 0.000035742 - 3.324818504 Hartree
52 O5 Val(2p) 1.308180274 - -0.285332322 Hartree
53 O5 Ryd(3p) 0.000410699 - 1.106442140 Hartree
54 O5 Val(2p) 1.804840682 - -0.322203324 Hartree
55 O5 Ryd(3p) 0.001187915 - 1.018767315 Hartree
56 O5 Val(2p) 1.488409420 - -0.312756634 Hartree
57 O5 Ryd(3p) 0.001453010 - 0.939857074 Hartree
58 O5 Ryd(3d) 0.003557058 - 2.256554764 Hartree
59 O5 Ryd(3d) 0.003725067 - 2.021187849 Hartree
60 O5 Ryd(3d) 0.000463787 - 1.780641503 Hartree
61 O5 Ryd(3d) 0.003692486 - 2.352534606 Hartree
62 O5 Ryd(3d) 0.001030583 - 1.991087562 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)N1 s(100.00%) 1.999999898 - -14.651345506 Hartree
2 CR(1)O2 s(100.00%) 1.999997970 - -19.253176994 Hartree
3 CR(1)O4 s(100.00%) 1.999997715 - -19.222387534 Hartree
4 CR(1)O5 s(100.00%) 1.999997852 - -19.222008994 Hartree
5 LP(1)O2 s(59.68%)p0.67(40.26%)d0.00(0.06%) 1.986571034 - -0.650977214 Hartree
6 LP(2)O2 s(0.00%)p1.00(99.86%)d0.00(0.14%) 1.873037103 - -0.375671698 Hartree
7 LP(1)O4 s(74.73%)p0.34(25.25%)d0.00(0.02%) 1.978886233 - -0.688124464 Hartree
8 LP(2)O4 s(0.22%)p99.99(99.57%)d0.97(0.21%) 1.838359179 - -0.319730026 Hartree
9 LP(1)O5 s(75.89%)p0.32(24.09%)d0.00(0.02%) 1.977193210 - -0.699569055 Hartree
10 LP(2)O5 s(0.15%)p99.99(99.65%)d1.30(0.20%) 1.847634632 - -0.327074081 Hartree
11 LP(3)O5 s(0.00%)p1.00(99.73%)d0.00(0.27%) 1.492434131 - -0.313603486 Hartree
12 BD(1)N1(O2) 1s(25.56%)p2.91(74.29%)d0.01(0.15%) 1.031314435 - -0.378347552 Hartree
13 BD(1)O2(N1) 2s(17.34%)p4.76(82.43%)d0.01(0.23%) 1.180256385 - -0.401521921 Hartree
14 BD(1)N1(O4) 1s(0.00%)p1.00(99.73%)d0.00(0.27%) 1.172271967 - -0.357054723 Hartree
15 BD(1)O4(N1) 4s(0.00%)p1.00(99.67%)d0.00(0.33%) 1.446504073 - -0.305896090 Hartree
16 BD(2)N1(O4) 1s(37.52%)p1.66(62.37%)d0.00(0.11%) 0.999443150 - -0.305287344 Hartree
17 BD(2)O4(N1) 4s(25.14%)p2.96(74.47%)d0.02(0.38%) 1.049493171 - -0.326488215 Hartree
18 BD(1)N1(O5) 1s(36.92%)p1.71(62.96%)d0.00(0.12%) 1.006430184 - -0.316989729 Hartree
19 BD(1)O5(N1) 5s(24.02%)p3.15(75.60%)d0.02(0.38%) 1.052529758 - -0.331642828 Hartree
20 BD(1)O2(H3) 2s(22.96%)p3.35(76.82%)d0.01(0.22%) 1.504935306 - -0.486851936 Hartree
21 BD(1)H3(O2) 3s(100.00%) 0.495305953 - 0.085795832 Hartree
22 RY(1)N1 s(0.22%)p99.99(92.52%)d33.16(7.26%) 0.019809290 - 0.859671737 Hartree
23 RY(2)N1 s(5.56%)p9.32(51.78%)d7.68(42.67%) 0.013784077 - 1.441395386 Hartree
24 RY(3)N1 s(0.00%)p1.00(0.44%)d99.99(99.56%) 0.008702216 - 2.015366772 Hartree
25 RY(4)N1 s(1.00%)p5.65(5.67%)d93.04(93.33%) 0.003955412 - 2.324133945 Hartree
26 RY(5)N1 s(13.26%)p2.46(32.57%)d4.09(54.17%) 0.003678049 - 2.154471800 Hartree
27 RY(6)N1 s(0.00%)p1.00(2.63%)d37.07(97.37%) 0.002439742 - 1.790420624 Hartree
28 RY(7)N1 s(68.63%)p0.22(15.36%)d0.23(16.00%) 0.000862645 - 2.725862149 Hartree
29 RY(8)N1 s(95.12%)p0.02(2.36%)d0.03(2.52%) 0.000301619 - 1.016056550 Hartree
30 RY(9)N1 s(0.00%)p1.00(97.21%)d0.03(2.79%) 0.000000000 - 0.689923095 Hartree
31 RY(10)N1 s(16.21%)p0.01(0.11%)d5.16(83.68%) 0.000000080 - 2.257362242 Hartree
32 RY(1)O2 s(62.74%)p0.49(30.86%)d0.10(6.39%) 0.001561654 - 1.376505276 Hartree
33 RY(2)O2 s(0.00%)p1.00(79.74%)d0.25(20.26%) 0.000759852 - 1.023286472 Hartree
34 RY(3)O2 s(4.85%)p15.87(77.02%)d3.74(18.13%) 0.000507988 - 1.198015079 Hartree
35 RY(4)O2 s(1.09%)p23.01(25.09%)d67.69(73.82%) 0.000211863 - 1.887865917 Hartree
36 RY(5)O2 s(24.26%)p2.31(56.02%)d0.81(19.72%) 0.000092247 - 1.136104976 Hartree
37 RY(6)O2 s(0.00%)p1.00(0.14%)d99.99(99.86%) 0.000051619 - 1.681708634 Hartree
38 RY(7)O2 s(66.80%)p0.01(0.80%)d0.48(32.40%) 0.000005703 - 3.321405407 Hartree
39 RY(8)O2 s(3.96%)p2.47(9.78%)d21.77(86.25%) 0.000001940 - 2.310962664 Hartree
40 RY(9)O2 s(0.00%)p1.00(20.26%)d3.94(79.74%) 0.000000000 - 1.769398416 Hartree
41 RY(10)O2 s(36.31%)p0.03(0.91%)d1.73(62.78%) 0.000000028 - 2.601053613 Hartree
42 RY(1)H3 s(100.00%) 0.002361748 - 0.597591962 Hartree
43 RY(1)O4 s(0.00%)p1.00(94.10%)d0.06(5.90%) 0.002144050 - 0.957605296 Hartree
44 RY(2)O4 s(8.64%)p9.95(85.96%)d0.62(5.40%) 0.001904895 - 1.060812448 Hartree
45 RY(3)O4 s(67.36%)p0.39(26.06%)d0.10(6.58%) 0.000623781 - 1.838399712 Hartree
46 RY(4)O4 s(8.42%)p0.26(2.23%)d10.61(89.35%) 0.000060347 - 2.230760626 Hartree
47 RY(5)O4 s(0.00%)p1.00(0.10%)d99.99(99.90%) 0.000038094 - 1.769826984 Hartree
48 RY(6)O4 s(25.41%)p2.11(53.61%)d0.83(20.97%) 0.000032979 - 1.319181696 Hartree
49 RY(7)O4 s(11.81%)p0.21(2.49%)d7.25(85.70%) 0.000008366 - 2.021097625 Hartree
50 RY(8)O4 s(0.26%)p67.46(17.43%)d99.99(82.31%) 0.000001130 - 2.012711267 Hartree
51 RY(9)O4 s(0.00%)p1.00(6.13%)d15.32(93.87%) 0.000000000 - 2.030003713 Hartree
52 RY(10)O4 s(78.01%)p0.17(12.92%)d0.12(9.07%) 0.000000094 - 3.219195654 Hartree
53 RY(1)O5 s(0.00%)p1.00(92.31%)d0.08(7.69%) 0.001573777 - 0.967473566 Hartree
54 RY(2)O5 s(0.43%)p99.99(90.51%)d20.91(9.06%) 0.001238085 - 1.021609315 Hartree
55 RY(3)O5 s(80.12%)p0.17(13.70%)d0.08(6.18%) 0.000542773 - 1.914392246 Hartree
56 RY(4)O5 s(0.92%)p8.22(7.57%)d99.35(91.51%) 0.000059954 - 2.148768345 Hartree
57 RY(5)O5 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000043375 - 1.774500485 Hartree
58 RY(6)O5 s(25.67%)p1.97(50.59%)d0.93(23.74%) 0.000030492 - 1.324894677 Hartree
59 RY(7)O5 s(62.32%)p0.03(1.83%)d0.58(35.85%) 0.000015245 - 2.771045457 Hartree
60 RY(8)O5 s(17.93%)p2.00(35.77%)d2.58(46.30%) 0.000001430 - 2.393752597 Hartree
61 RY(9)O5 s(0.00%)p1.00(7.94%)d11.59(92.06%) 0.000000000 - 2.000559227 Hartree
62 RY(10)O5 s(12.55%)p0.06(0.69%)d6.91(86.76%) 0.000000022 - 2.119783072 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)N1 1 1.999999898 - -14.651345506 Hartree
2 CR(1)O2 2 1.999997970 - -19.253176994 Hartree
3 CR(1)O4 3 1.999997715 - -19.222387534 Hartree
4 CR(1)O5 4 1.999997852 - -19.222008994 Hartree
5 LP(1)O2 5 1.986571034 - -0.650977214 Hartree
6 LP(2)O2 6 1.873037103 - -0.375671698 Hartree
7 LP(1)O4 7 1.978886233 - -0.688124464 Hartree
8 LP(2)O4 8 1.838359179 - -0.319730026 Hartree
9 LP(1)O5 9 1.977193210 - -0.699569055 Hartree
10 LP(2)O5 10 1.847634632 - -0.327074081 Hartree
11 LP(3)O5 11 1.492434131 - -0.313603486 Hartree
12 BD(1)N1-O2 12, 13 1.993211003 - -0.856691850 Hartree
13 BD(1)N1-O4 14, 15 1.997887467 - -0.499717858 Hartree
14 BD(2)N1-O4 16, 17 1.995793382 - -1.052859740 Hartree
15 BD(1)N1-O5 18, 19 1.996689028 - -1.038417683 Hartree
16 BD(1)O2-H3 20, 21 1.988795743 - -0.758309020 Hartree
17 BD*(1)N1-O2 0.218359817 - 0.076822377 Hartree
18 BD*(1)N1-O4 0.620888574 - -0.163232954 Hartree
19 BD*(2)N1-O4 0.053142939 - 0.421084181 Hartree
20 BD*(1)N1-O5 0.062270914 - 0.389785127 Hartree
21 BD*(1)O2-H3 0.011445517 - 0.357252917 Hartree
22 RY(1)N1 22 0.019809290 - 0.859671737 Hartree
23 RY(2)N1 23 0.013784077 - 1.441395386 Hartree
24 RY(3)N1 24 0.008702216 - 2.015366772 Hartree
25 RY(4)N1 25 0.003955412 - 2.324133945 Hartree
26 RY(5)N1 26 0.003678049 - 2.154471800 Hartree
27 RY(6)N1 27 0.002439742 - 1.790420624 Hartree
28 RY(7)N1 28 0.000862645 - 2.725862149 Hartree
29 RY(8)N1 29 0.000301619 - 1.016056550 Hartree
30 RY(9)N1 30 0.000000000 - 0.689923095 Hartree
31 RY(10)N1 31 0.000000080 - 2.257362242 Hartree
32 RY(1)O2 32 0.001561654 - 1.376505276 Hartree
33 RY(2)O2 33 0.000759852 - 1.023286472 Hartree
34 RY(3)O2 34 0.000507988 - 1.198015079 Hartree
35 RY(4)O2 35 0.000211863 - 1.887865917 Hartree
36 RY(5)O2 36 0.000092247 - 1.136104976 Hartree
37 RY(6)O2 37 0.000051619 - 1.681708634 Hartree
38 RY(7)O2 38 0.000005703 - 3.321405407 Hartree
39 RY(8)O2 39 0.000001940 - 2.310962664 Hartree
40 RY(9)O2 40 0.000000000 - 1.769398416 Hartree
41 RY(10)O2 41 0.000000028 - 2.601053613 Hartree
42 RY(1)H3 42 0.002361748 - 0.597591962 Hartree
43 RY(1)O4 43 0.002144050 - 0.957605296 Hartree
44 RY(2)O4 44 0.001904895 - 1.060812448 Hartree
45 RY(3)O4 45 0.000623781 - 1.838399712 Hartree
46 RY(4)O4 46 0.000060347 - 2.230760626 Hartree
47 RY(5)O4 47 0.000038094 - 1.769826984 Hartree
48 RY(6)O4 48 0.000032979 - 1.319181696 Hartree
49 RY(7)O4 49 0.000008366 - 2.021097625 Hartree
50 RY(8)O4 50 0.000001130 - 2.012711267 Hartree
51 RY(9)O4 51 0.000000000 - 2.030003713 Hartree
52 RY(10)O4 52 0.000000094 - 3.219195654 Hartree
53 RY(1)O5 53 0.001573777 - 0.967473566 Hartree
54 RY(2)O5 54 0.001238085 - 1.021609315 Hartree
55 RY(3)O5 55 0.000542773 - 1.914392246 Hartree
56 RY(4)O5 56 0.000059954 - 2.148768345 Hartree
57 RY(5)O5 57 0.000043375 - 1.774500485 Hartree
58 RY(6)O5 58 0.000030492 - 1.324894677 Hartree
59 RY(7)O5 59 0.000015245 - 2.771045457 Hartree
60 RY(8)O5 60 0.000001430 - 2.393752597 Hartree
61 RY(9)O5 61 0.000000000 - 2.000559227 Hartree
62 RY(10)O5 62 0.000000022 - 2.119783072 Hartree

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