WebMO Job Summary

33166: OCl(-1) hypochlorite, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry ClO(1-)
Symmetry C*V
Basis 6-311+G(2d,p)
RB3LYP Energy -535.440297267 Hartree
Dipole Moment 2.6550 Debye
Server class (33603)
CPU time 2.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 15.4874596 0.51660604484
c 15.4874596 0.51660604484

Partial Charges

Atom Symbol Charge
1 Cl -0.301049  
2 O -0.698951  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -101.33303
2 - 2 - -18.85185
3 - 2 - -9.24267
4 - 2 - -7.00805
5 - 2 - -6.99766
6 - 2 - -6.99766
7 - 2 - -0.6996
8 - 2 - -0.49686
9 - 2 - -0.1596
10 - 2 - -0.1259
11 - 2 - -0.1259
12 - 2 - 0.01119
13 - 2 - 0.01119
14 - 0 - 0.17094
15 - 0 - 0.19655
16 - 0 - 0.22358
17 - 0 - 0.22358
18 - 0 - 0.26595
19 - 0 - 0.35757
20 - 0 - 0.39298
21 - 0 - 0.39298
22 - 0 - 0.49647
23 - 0 - 0.62962
24 - 0 - 0.64618
25 - 0 - 0.64618
26 - 0 - 0.6883
27 - 0 - 0.6883
28 - 0 - 0.72419
29 - 0 - 0.72419
30 - 0 - 0.8712
31 - 0 - 1.20887
32 - 0 - 1.31674
33 - 0 - 1.32473
34 - 0 - 1.32473
35 - 0 - 1.74374
36 - 0 - 1.7744
37 - 0 - 1.7744
38 - 0 - 1.8748
39 - 0 - 1.8748
40 - 0 - 2.26749
41 - 0 - 2.48171
42 - 0 - 2.48171
43 - 0 - 2.57808
44 - 0 - 2.57809
45 - 0 - 2.68589
46 - 0 - 2.68589
47 - 0 - 2.72515
48 - 0 - 2.95538
49 - 0 - 5.24787
50 - 0 - 5.24787
51 - 0 - 5.26699
52 - 0 - 7.00667
53 - 0 - 7.00667
54 - 0 - 7.08038
55 - 0 - 7.08038
56 - 0 - 7.36372
57 - 0 - 9.86572
58 - 0 - 26.00866
59 - 0 - 26.00866
60 - 0 - 26.66582
61 - 0 - 50.11524
62 - 0 - 215.82147
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Cl -0.06237  
2 O -0.93763  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Cl1 Cor(1S) 1.999999961 - -100.246587996
2 Cl1 Cor(2S) 1.999909957 - -10.172699563
3 Cl1 Val(3S) 1.894077540 - -0.663709400
4 Cl1 Ryd(4S) 0.012924945 - 0.594658508
5 Cl1 Ryd(5S) 0.000195069 - 0.908535289
6 Cl1 Ryd(6S) 0.000000027 - 13.319089069
7 Cl1 Ryd(7S) 0.000000000 - 211.859834470
8 Cl1 Cor(2p) 1.999997258 - -6.995054329
9 Cl1 Val(3p) 1.995900893 - -0.093625328
10 Cl1 Ryd(4p) 0.005507435 - 0.510013008
11 Cl1 Ryd(5p) 0.000037357 - 0.511310623
12 Cl1 Ryd(6p) 0.000000228 - 3.815619486
13 Cl1 Ryd(7p) 0.000000010 - 24.528913391
14 Cl1 Cor(2p) 1.999997258 - -6.995054329
15 Cl1 Val(3p) 1.995900893 - -0.093625328
16 Cl1 Ryd(4p) 0.005507436 - 0.510013008
17 Cl1 Ryd(5p) 0.000037357 - 0.511310623
18 Cl1 Ryd(6p) 0.000000228 - 3.815619486
19 Cl1 Ryd(7p) 0.000000010 - 24.528913391
20 Cl1 Cor(2p) 1.999974047 - -7.003966887
21 Cl1 Val(3p) 1.116041764 - -0.040517720
22 Cl1 Ryd(5p) 0.004344231 - 0.739615229
23 Cl1 Ryd(4p) 0.000146065 - 0.513704123
24 Cl1 Ryd(6p) 0.000017485 - 4.379239630
25 Cl1 Ryd(7p) 0.000002196 - 24.548715770
26 Cl1 Ryd(3d) 0.000000000 - 0.713455172
27 Cl1 Ryd(4d) 0.000000000 - 2.553770401
28 Cl1 Ryd(3d) 0.012420855 - 0.833296394
29 Cl1 Ryd(4d) 0.000019656 - 2.643786420
30 Cl1 Ryd(3d) 0.012420856 - 0.833296394
31 Cl1 Ryd(4d) 0.000019656 - 2.643786420
32 Cl1 Ryd(3d) 0.000000000 - 0.713455456
33 Cl1 Ryd(4d) -0.000000000 - 2.553759916
34 Cl1 Ryd(3d) 0.006891769 - 1.228348583
35 Cl1 Ryd(4d) 0.000073081 - 2.791392888
36 O2 Cor(1S) 1.999962351 - -18.753165751
37 O2 Val(2S) 1.931776930 - -0.647441062
38 O2 Ryd(3S) 0.009916853 - 0.593675295
39 O2 Ryd(4S) 0.000082907 - 2.032414707
40 O2 Ryd(5S) 0.000000001 - 49.680694681
41 O2 Val(2p) 1.980422151 - -0.016022759
42 O2 Ryd(3p) 0.003917931 - 0.425497514
43 O2 Ryd(4p) 0.000113803 - 1.268108820
44 O2 Ryd(5p) 0.000001045 - 5.216895114
45 O2 Val(2p) 1.980422151 - -0.016022758
46 O2 Ryd(3p) 0.003917931 - 0.425497514
47 O2 Ryd(4p) 0.000113803 - 1.268108820
48 O2 Ryd(5p) 0.000001045 - 5.216895114
49 O2 Val(2p) 1.012384493 - -0.000920231
50 O2 Ryd(3p) 0.007987714 - 0.723899310
51 O2 Ryd(4p) 0.000155110 - 1.312274409
52 O2 Ryd(5p) 0.000047776 - 5.228937073
53 O2 Ryd(3d) 0.000000000 - 1.776008933
54 O2 Ryd(4d) 0.000000000 - 7.004216908
55 O2 Ryd(3d) 0.001644242 - 1.876051949
56 O2 Ryd(4d) 0.000017134 - 7.053816734
57 O2 Ryd(3d) 0.001644242 - 1.876051949
58 O2 Ryd(4d) 0.000017134 - 7.053816734
59 O2 Ryd(3d) 0.000000000 - 1.776008487
60 O2 Ryd(4d) -0.000000000 - 7.004216942
61 O2 Ryd(3d) 0.003081634 - 2.341468257
62 O2 Ryd(4d) 0.000006092 - 7.245477042

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)Cl1(O2) 1s(11.87%)p7.37(87.52%)d0.05(0.61%) 1.033647164 - -0.061435032
2 BD(1)O2(Cl1) 2s(7.19%)p12.87(92.51%)d0.04(0.30%) 0.966354614 - -0.039129002
3 CR(1)Cl1 s(100.00%) 1.999999961 - -100.246588721
4 CR(2)Cl1 s(100.00%) 1.999909956 - -10.172727119
5 CR(3)Cl1 s(0.00%)p1.00(100.00%) 1.999997255 - -6.995049717
6 CR(4)Cl1 s(0.00%)p1.00(100.00%) 1.999997255 - -6.995049717
7 CR(5)Cl1 s(0.00%)p1.00(100.00%) 1.999974045 - -7.003965583
8 CR(1)O2 s(100.00%) 1.999962344 - -18.753093507
9 LP(1)Cl1 s(89.21%)p0.12(10.78%)d0.00(0.01%) 1.999479954 - -0.630007702
10 LP(2)Cl1 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.996758680 - -0.093660146
11 LP(3)Cl1 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.996758680 - -0.093660146
12 LP(1)O2 s(93.66%)p0.07(6.33%)d0.00(0.01%) 1.998453769 - -0.606718143
13 LP(2)O2 s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.982873195 - -0.016426092
14 LP(3)O2 s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.982873195 - -0.016426092
15 RY*(1)Cl1 s(0.00%)p1.00(29.17%)d2.43(70.83%) 0.017127064 - 0.690946346
16 RY*(2)Cl1 s(0.00%)p1.00(29.17%)d2.43(70.83%) 0.017127065 - 0.690946343
17 RY*(3)Cl1 s(47.88%)p0.35(16.62%)d0.74(35.50%) 0.001558133 - 0.864842702
18 RY*(4)Cl1 s(54.17%)p0.33(17.83%)d0.52(28.00%) 0.000023064 - 0.770415011
19 RY*(5)Cl1 s(0.00%)p1.00(70.96%)d0.41(29.04%) 0.000000044 - 0.640412518
20 RY*(6)Cl1 s(0.00%)p1.00(99.88%)d0.00(0.12%) 0.000000000 - 0.520794305
21 RY*(7)Cl1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000053 - 3.815245570
22 RY*(8)Cl1 s(0.00%)p1.00(100.00%) 0.000000004 - 24.528921261
23 RY*(9)Cl1 s(0.00%)p1.00(70.96%)d0.41(29.04%) 0.000000044 - 0.640412519
24 RY*(10)Cl1 s(0.00%)p1.00(99.88%)d0.00(0.12%) 0.000000000 - 0.520794306
25 RY*(11)Cl1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000053 - 3.815244514
26 RY*(12)Cl1 s(0.00%)p1.00(100.00%) 0.000000004 - 24.528921260
27 RY*(13)Cl1 s(3.16%)p24.68(77.98%)d5.97(18.86%) 0.000000851 - 0.821272009
28 RY*(14)Cl1 s(4.34%)p20.79(90.24%)d1.25(5.42%) 0.000001862 - 0.544801483
29 RY*(15)Cl1 s(0.72%)p99.99(99.05%)d0.32(0.23%) 0.000000736 - 4.285056746
30 RY*(16)Cl1 s(0.21%)p99.99(99.79%)d0.02(0.00%) 0.000000004 - 24.436179744
31 RY*(17)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 0.713455172
32 RY*(18)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.553770401
33 RY*(19)Cl1 s(86.60%)p0.00(0.02%)d0.15(13.38%) 0.000001205 - 1.217357220
34 RY*(20)Cl1 s(0.00%)p1.00(0.01%)d99.99(99.99%) 0.000000594 - 2.646649531
35 RY*(21)Cl1 s(99.99%)p0.00(0.00%)d0.00(0.00%) 0.000000024 - 13.296099755
36 RY*(22)Cl1 s(0.00%)p1.00(0.01%)d99.99(99.99%) 0.000000594 - 2.646650587
37 RY*(23)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 0.713455456
38 RY*(24)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 2.553759916
39 RY*(25)Cl1 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 211.864195329
40 RY*(26)Cl1 s(1.84%)p0.09(0.17%)d53.17(97.99%) 0.000001178 - 2.770156145
41 RY*(1)O2 s(0.00%)p1.00(95.99%)d0.04(4.01%) 0.003242853 - 0.564990893
42 RY*(2)O2 s(0.00%)p1.00(95.99%)d0.04(4.01%) 0.003242853 - 0.564990894
43 RY*(3)O2 s(93.46%)p0.06(6.07%)d0.01(0.47%) 0.000531680 - 0.702891350
44 RY*(4)O2 s(6.74%)p9.85(66.43%)d3.98(26.83%) 0.000091108 - 1.076694993
45 RY*(5)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000244 - 1.188898167
46 RY*(6)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000006 - 5.218514789
47 RY*(7)O2 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 49.677975498
48 RY*(8)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000244 - 1.188898167
49 RY*(9)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000006 - 5.218514789
50 RY*(10)O2 s(84.77%)p0.00(0.06%)d0.18(15.17%) 0.000001137 - 2.440336067
51 RY*(11)O2 s(1.20%)p81.51(97.94%)d0.71(0.85%) 0.000004771 - 1.248301645
52 RY*(12)O2 s(2.14%)p45.75(97.86%)d0.00(0.00%) 0.000001575 - 5.052005608
53 RY*(13)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.776008933
54 RY*(14)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 7.004216908
55 RY*(15)O2 s(0.00%)p1.00(3.68%)d26.19(96.32%) 0.000000009 - 1.844313449
56 RY*(16)O2 s(0.00%)p1.00(0.41%)d99.99(99.59%) 0.000000001 - 7.024056166
57 RY*(17)O2 s(0.00%)p1.00(3.68%)d26.19(96.32%) 0.000000009 - 1.844313449
58 RY*(18)O2 s(0.00%)p1.00(0.41%)d99.99(99.59%) 0.000000001 - 7.024056166
59 RY*(19)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.776008487
60 RY*(20)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 7.004216942
61 RY*(21)O2 s(10.63%)p3.08(32.78%)d5.32(56.59%) 0.000000795 - 1.734470911
62 RY*(22)O2 s(0.21%)p0.07(0.02%)d99.99(99.77%) 0.000000067 - 7.223578310

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)Cl1-O2 1, 2 2.000000000 - -0.376205887
2 CR(1)Cl1 3 1.999999961 - -100.246588721
3 CR(2)Cl1 4 1.999909956 - -10.172727119
4 CR(3)Cl1 5 1.999997255 - -6.995049717
5 CR(4)Cl1 6 1.999997254 - -6.995049714
6 CR(5)Cl1 7 1.999974045 - -7.003965583
7 CR(1)O2 8 1.999962343 - -18.753093497
8 LP(1)Cl1 9 1.999479954 - -0.630007702
9 LP(2)Cl1 10 1.996758680 - -0.093660146
10 LP(3)Cl1 11 1.996758679 - -0.093660146
11 LP(1)O2 12 1.998453768 - -0.606718142
12 LP(2)O2 13 1.982873195 - -0.016426092
13 LP(3)O2 14 1.982873195 - -0.016426092
14 RY*(1)Cl1 15 0.017127064 - 0.690946346
15 RY*(2)Cl1 16 0.017127065 - 0.690946343
16 RY*(3)Cl1 17 0.001558133 - 0.864842702
17 RY*(4)Cl1 18 0.000023064 - 0.770415011
18 RY*(5)Cl1 19 0.000000044 - 0.640412518
19 RY*(6)Cl1 20 0.000000000 - 0.520794305
20 RY*(7)Cl1 21 0.000000053 - 3.815245570
21 RY*(8)Cl1 22 0.000000004 - 24.528921261
22 RY*(9)Cl1 23 0.000000044 - 0.640412519
23 RY*(10)Cl1 24 0.000000000 - 0.520794306
24 RY*(11)Cl1 25 0.000000053 - 3.815244514
25 RY*(12)Cl1 26 0.000000004 - 24.528921260
26 RY*(13)Cl1 27 0.000000851 - 0.821272009
27 RY*(14)Cl1 28 0.000001862 - 0.544801483
28 RY*(15)Cl1 29 0.000000736 - 4.285056746
29 RY*(16)Cl1 30 0.000000004 - 24.436179744
30 RY*(17)Cl1 31 0.000000000 - 0.713455172
31 RY*(18)Cl1 32 0.000000000 - 2.553770401
32 RY*(19)Cl1 33 0.000001205 - 1.217357220
33 RY*(20)Cl1 34 0.000000594 - 2.646649531
34 RY*(21)Cl1 35 0.000000024 - 13.296099755
35 RY*(22)Cl1 36 0.000000594 - 2.646650587
36 RY*(23)Cl1 37 0.000000000 - 0.713455456
37 RY*(24)Cl1 38 -0.000000000 - 2.553759916
38 RY*(25)Cl1 39 0.000000000 - 211.864195329
39 RY*(26)Cl1 40 0.000001178 - 2.770156145
40 RY*(1)O2 41 0.003242853 - 0.564990893
41 RY*(2)O2 42 0.003242853 - 0.564990894
42 RY*(3)O2 43 0.000531680 - 0.702891350
43 RY*(4)O2 44 0.000091108 - 1.076694993
44 RY*(5)O2 45 0.000000244 - 1.188898167
45 RY*(6)O2 46 0.000000006 - 5.218514789
46 RY*(7)O2 47 0.000000000 - 49.677975498
47 RY*(8)O2 48 0.000000244 - 1.188898167
48 RY*(9)O2 49 0.000000006 - 5.218514789
49 RY*(10)O2 50 0.000001137 - 2.440336067
50 RY*(11)O2 51 0.000004771 - 1.248301645
51 RY*(12)O2 52 0.000001575 - 5.052005608
52 RY*(13)O2 53 0.000000000 - 1.776008933
53 RY*(14)O2 54 0.000000000 - 7.004216908
54 RY*(15)O2 55 0.000000009 - 1.844313449
55 RY*(16)O2 56 0.000000001 - 7.024056166
56 RY*(17)O2 57 0.000000009 - 1.844313449
57 RY*(18)O2 58 0.000000001 - 7.024056166
58 RY*(19)O2 59 0.000000000 - 1.776008487
59 RY*(20)O2 60 -0.000000000 - 7.004216942
60 RY*(21)O2 61 0.000000795 - 1.734470911
61 RY*(22)O2 62 0.000000067 - 7.223578310
62 BD*(1)Cl1-O2 0.000001778 - 0.275641853

Quote

KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492