WebMO Job Summary

395356: H2OCl(-1) chloride water dimer Cs, 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) EmpiricalDispersion=GD3BJ
Method B3LYP
Stoichiometry ClH2O(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -536.788683162 Hartree
Dipole Moment 2.6859 Debye
Server class (396929)
CPU time 71.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 549.2421755 18.32074693153
b 4.4723898 0.14918286570
c 4.4362660 0.14797790543

Partial Charges

Atom Symbol Charge
1 O -0.637615  
2 H 0.360057  
3 H 0.230048  
4 Cl -0.952490  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -101.25509
2 - 2 - -18.94473
3 - 2 - -9.16816
4 - 2 - -6.92696
5 - 2 - -6.92625
6 - 2 - -6.92615
7 - 2 - -0.82933
8 - 2 - -0.5119
9 - 2 - -0.34161
10 - 2 - -0.22392
11 - 2 - -0.1401
12 - 2 - -0.06073
13 - 2 - -0.055
14 - 2 - -0.05399
15 - 0 - 0.18184
16 - 0 - 0.21121
17 - 0 - 0.2268
18 - 0 - 0.2286
19 - 0 - 0.26505
20 - 0 - 0.296
21 - 0 - 0.31833
22 - 0 - 0.33181
23 - 0 - 0.37501
24 - 0 - 0.40046
25 - 0 - 0.6298
26 - 0 - 0.66297
27 - 0 - 0.66885
28 - 0 - 0.67026
29 - 0 - 0.72824
30 - 0 - 0.72871
31 - 0 - 0.73086
32 - 0 - 0.73534
33 - 0 - 0.75567
34 - 0 - 0.84414
35 - 0 - 1.10373
36 - 0 - 1.14177
37 - 0 - 1.16689
38 - 0 - 1.17358
39 - 0 - 1.31653
40 - 0 - 1.33965
41 - 0 - 1.44532
42 - 0 - 1.51559
43 - 0 - 1.85964
44 - 0 - 1.88199
45 - 0 - 1.92547
46 - 0 - 2.19808
47 - 0 - 2.238
48 - 0 - 2.45415
49 - 0 - 2.50826
50 - 0 - 2.51004
51 - 0 - 2.58352
52 - 0 - 2.59698
53 - 0 - 2.62117
54 - 0 - 2.62381
55 - 0 - 2.64245
56 - 0 - 2.64892
57 - 0 - 2.76481
58 - 0 - 2.83822
59 - 0 - 3.02246
60 - 0 - 3.17498
61 - 0 - 5.11256
62 - 0 - 5.56246
63 - 0 - 5.96036
64 - 0 - 6.95855
65 - 0 - 6.97027
66 - 0 - 7.06139
67 - 0 - 7.10984
68 - 0 - 7.30162
69 - 0 - 9.8557
70 - 0 - 26.0426
71 - 0 - 26.0459
72 - 0 - 26.16127
73 - 0 - 50.03051
74 - 0 - 215.81457
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 O -0.99420  
2 H 0.49955  
3 H 0.44248  
4 Cl -0.94784  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 O1 Cor(1S) 1.999832058 - -18.728986472
2 O1 Val(2S) 1.754445820 - -0.780069662
3 O1 Ryd(4S) 0.001397191 - 1.484527092
4 O1 Ryd(3S) 0.000101920 - 0.784147375
5 O1 Ryd(5S) 0.000000109 - 49.790993117
6 O1 Val(2p) 1.546355800 - -0.104817148
7 O1 Ryd(3p) 0.002826626 - 0.693378687
8 O1 Ryd(4p) 0.000143038 - 1.834081648
9 O1 Ryd(5p) 0.000006704 - 4.582805809
10 O1 Val(2p) 1.685430949 - -0.130962989
11 O1 Ryd(3p) 0.001857974 - 0.650583699
12 O1 Ryd(4p) 0.000104797 - 1.828657498
13 O1 Ryd(5p) 0.000022169 - 4.515919222
14 O1 Val(2p) 1.993186375 - -0.135180787
15 O1 Ryd(3p) 0.002000068 - 0.601267730
16 O1 Ryd(4p) 0.000002728 - 1.682977638
17 O1 Ryd(5p) 0.000000440 - 4.326185897
18 O1 Ryd(3d) 0.001339906 - 2.067077722
19 O1 Ryd(4d) 0.000023171 - 7.005276675
20 O1 Ryd(3d) 0.001076458 - 1.892572415
21 O1 Ryd(4d) 0.000012085 - 6.871409962
22 O1 Ryd(3d) 0.000915288 - 1.881621649
23 O1 Ryd(4d) 0.000010097 - 6.870592842
24 O1 Ryd(3d) 0.001448895 - 2.718991235
25 O1 Ryd(4d) 0.000139913 - 7.251131899
26 O1 Ryd(3d) 0.001515909 - 2.161116567
27 O1 Ryd(4d) 0.000001909 - 6.992905025
28 H2 Val(1S) 0.494083326 - 0.303770427
29 H2 Ryd(3S) 0.003316300 - 1.728777720
30 H2 Ryd(2S) 0.000052217 - 1.370115462
31 H2 Ryd(2p) 0.000733416 - 1.940575993
32 H2 Ryd(2p) 0.001220819 - 2.779048985
33 H2 Ryd(2p) 0.001040717 - 1.835080237
34 H3 Val(1S) 0.553341817 - 0.280814018
35 H3 Ryd(2S) 0.000627016 - 1.111917206
36 H3 Ryd(3S) 0.000157509 - 1.697582104
37 H3 Ryd(2p) 0.000707797 - 2.833289098
38 H3 Ryd(2p) 0.001054891 - 1.854892799
39 H3 Ryd(2p) 0.001629218 - 1.793722564
40 Cl4 Cor(1S) 1.999999999 - -101.028539156
41 Cl4 Cor(2S) 1.999994902 - -9.371461948
42 Cl4 Val(3S) 1.995509028 - -0.531107927
43 Cl4 Ryd(4S) 0.000165826 - 0.654339039
44 Cl4 Ryd(5S) 0.000015087 - 0.838550842
45 Cl4 Ryd(6S) 0.000000149 - 19.625304765
46 Cl4 Ryd(7S) 0.000000000 - 205.902094079
47 Cl4 Cor(2p) 1.999999947 - -6.925575915
48 Cl4 Val(3p) 1.999139936 - -0.055684654
49 Cl4 Ryd(4p) 0.000079616 - 0.246529211
50 Cl4 Ryd(5p) 0.000001741 - 0.726245792
51 Cl4 Ryd(6p) 0.000000555 - 5.147266609
52 Cl4 Ryd(7p) 0.000000025 - 23.339812812
53 Cl4 Cor(2p) 1.999999525 - -6.926249922
54 Cl4 Val(3p) 1.951726450 - -0.054927568
55 Cl4 Ryd(4p) 0.000187793 - 0.278578254
56 Cl4 Ryd(5p) 0.000023967 - 0.829548379
57 Cl4 Ryd(6p) 0.000011878 - 5.219121772
58 Cl4 Ryd(7p) 0.000000240 - 23.357233160
59 Cl4 Cor(2p) 1.999999985 - -6.925470081
60 Cl4 Val(3p) 1.999870073 - -0.055034381
61 Cl4 Ryd(4p) 0.000121156 - 0.247197584
62 Cl4 Ryd(5p) 0.000000500 - 0.725264858
63 Cl4 Ryd(6p) 0.000001549 - 5.147284128
64 Cl4 Ryd(7p) 0.000000092 - 23.339505546
65 Cl4 Ryd(3d) 0.000101505 - 0.756868738
66 Cl4 Ryd(4d) 0.000000720 - 2.609154553
67 Cl4 Ryd(3d) 0.000000116 - 0.748895848
68 Cl4 Ryd(4d) 0.000000002 - 2.603029925
69 Cl4 Ryd(3d) 0.000132085 - 0.750844888
70 Cl4 Ryd(4d) 0.000000968 - 2.605632719
71 Cl4 Ryd(3d) 0.000541711 - 0.866865450
72 Cl4 Ryd(4d) 0.000005210 - 2.666577311
73 Cl4 Ryd(3d) 0.000201888 - 0.789330605
74 Cl4 Ryd(4d) 0.000002335 - 2.624813565

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)O1(H2) 1s(27.21%)p2.67(72.68%)d0.00(0.11%) 1.552756075 - -0.293063902
2 BD(1)H2(O1) 2s(99.83%)p0.00(0.17%) 0.494359312 - 0.323386584
3 BD(1)O1(H3) 1s(21.59%)p3.63(78.30%)d0.01(0.11%) 1.445389862 - -0.233060147
4 BD(1)H3(O1) 3s(99.88%)p0.00(0.12%) 0.553973358 - 0.288039280
5 CR(1)O1 s(100.00%) 1.999831998 - -18.729249950
6 CR(1)Cl4 s(100.00%) 1.999999999 - -101.028539191
7 CR(2)Cl4 s(100.00%) 1.999994901 - -9.371463559
8 CR(3)Cl4 s(0.00%)p1.00(100.00%) 1.999999947 - -6.925575837
9 CR(4)Cl4 s(0.00%)p1.00(100.00%) 1.999999525 - -6.926250265
10 CR(5)Cl4 s(0.00%)p1.00(100.00%) 1.999999985 - -6.925470060
11 LP(1)O1 s(51.19%)p0.95(48.75%)d0.00(0.06%) 1.997705300 - -0.476869762
12 LP(2)O1 s(0.00%)p1.00(99.90%)d0.00(0.10%) 1.997176040 - -0.136962560
13 LP(1)Cl4 s(0.00%)p1.00(100.00%)d0.00(0.00%) 1.999936144 - -0.055056808
14 LP(2)Cl4 s(70.36%)p0.42(29.64%)d0.00(0.00%) 1.999849072 - -0.390258777
15 LP(3)Cl4 s(21.50%)p3.65(78.50%)d0.00(0.00%) 1.999779744 - -0.157482180
16 LP(4)Cl4 s(8.14%)p11.28(91.83%)d0.00(0.02%) 1.947483593 - -0.093789071
17 RY*(1)O1 s(37.37%)p1.65(61.60%)d0.03(1.03%) 0.001194443 - 0.990000361
18 RY*(2)O1 s(17.02%)p4.39(74.73%)d0.48(8.25%) 0.000095159 - 0.635441166
19 RY*(3)O1 s(0.00%)p1.00(82.55%)d0.21(17.45%) 0.000027499 - 0.656340826
20 RY*(4)O1 s(66.44%)p0.37(24.79%)d0.13(8.77%) 0.000003994 - 1.206190716
21 RY*(5)O1 s(2.37%)p40.87(97.07%)d0.23(0.55%) 0.000004041 - 1.849572733
22 RY*(6)O1 s(0.28%)p99.99(99.65%)d0.24(0.07%) 0.000000800 - 4.715244300
23 RY*(7)O1 s(63.40%)p0.58(36.58%)d0.00(0.02%) 0.000001892 - 0.855397423
24 RY*(8)O1 s(0.10%)p99.99(99.89%)d0.14(0.01%) 0.000002843 - 1.807208502
25 RY*(9)O1 s(0.55%)p99.99(99.44%)d0.03(0.01%) 0.000000405 - 4.519749302
26 RY*(10)O1 s(99.95%)p0.00(0.05%)d0.00(0.00%) 0.000000010 - 49.827262788
27 RY*(11)O1 s(0.00%)p1.00(99.01%)d0.01(0.99%) 0.000000000 - 1.801395309
28 RY*(12)O1 s(0.00%)p1.00(99.82%)d0.00(0.18%) 0.000000000 - 4.386821021
29 RY*(13)O1 s(11.78%)p0.40(4.76%)d7.08(83.45%) 0.000002137 - 1.884955242
30 RY*(14)O1 s(0.07%)p5.76(0.43%)d99.99(99.49%) 0.000000010 - 6.995060747
31 RY*(15)O1 s(0.00%)p1.00(0.48%)d99.99(99.52%) 0.000000000 - 1.885441123
32 RY*(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 6.871167168
33 RY*(17)O1 s(0.00%)p1.00(17.50%)d4.71(82.50%) 0.000000000 - 1.662149032
34 RY*(18)O1 s(0.00%)p1.00(0.74%)d99.99(99.26%) 0.000000000 - 6.865095427
35 RY*(19)O1 s(0.41%)p1.93(0.80%)d99.99(98.79%) 0.000000240 - 2.683819526
36 RY*(20)O1 s(0.16%)p1.67(0.27%)d99.99(99.56%) 0.000000050 - 7.235689331
37 RY*(21)O1 s(0.08%)p2.51(0.20%)d99.99(99.72%) 0.000005451 - 2.155041195
38 RY*(22)O1 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000000149 - 6.988367428
39 RY*(1)H2 s(86.06%)p0.16(13.94%) 0.004033364 - 1.875047135
40 RY*(2)H2 s(0.00%)p1.00(100.00%) 0.001040717 - 1.835080237
41 RY*(3)H2 s(6.06%)p15.50(93.94%) 0.000935865 - 1.851776371
42 RY*(4)H2 s(28.01%)p2.57(71.99%) 0.000064979 - 2.795877021
43 RY*(5)H2 s(80.04%)p0.25(19.96%) 0.000012557 - 1.276201476
44 RY*(1)H3 s(0.00%)p1.00(100.00%) 0.001629218 - 1.793722564
45 RY*(2)H3 s(6.48%)p14.42(93.52%) 0.001144653 - 1.840433622
46 RY*(3)H3 s(93.41%)p0.07(6.59%) 0.000591893 - 1.148285162
47 RY*(4)H3 s(89.18%)p0.12(10.82%) 0.000176345 - 1.855606961
48 RY*(5)H3 s(11.05%)p8.05(88.95%) 0.000002781 - 2.646130199
49 RY*(1)Cl4 s(10.24%)p2.41(24.64%)d6.36(65.13%) 0.000467084 - 0.718983425
50 RY*(2)Cl4 s(0.00%)p1.00(61.32%)d0.63(38.68%) 0.000190389 - 0.475652224
51 RY*(3)Cl4 s(37.24%)p1.57(58.54%)d0.11(4.23%) 0.000087961 - 0.969565430
52 RY*(4)Cl4 s(0.99%)p60.04(59.17%)d40.43(39.85%) 0.000047614 - 0.767952391
53 RY*(5)Cl4 s(98.13%)p0.01(1.11%)d0.01(0.76%) 0.000000019 - 0.838741177
54 RY*(6)Cl4 s(1.03%)p96.28(98.80%)d0.17(0.18%) 0.000000002 - 0.728669367
55 RY*(7)Cl4 s(0.00%)p1.00(99.96%)d0.00(0.03%) 0.000000001 - 5.147349563
56 RY*(8)Cl4 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000000 - 23.346567421
57 RY*(9)Cl4 s(25.48%)p1.32(33.68%)d1.60(40.85%) 0.000000005 - 0.581187414
58 RY*(10)Cl4 s(18.19%)p4.45(81.03%)d0.04(0.78%) 0.000000494 - 0.664265863
59 RY*(11)Cl4 s(3.23%)p29.94(96.70%)d0.02(0.07%) 0.000000010 - 5.002961686
60 RY*(12)Cl4 s(0.01%)p99.99(99.92%)d5.58(0.07%) 0.000000002 - 23.279053082
61 RY*(13)Cl4 s(99.88%)p0.00(0.10%)d0.00(0.02%) 0.000000000 - 19.566551949
62 RY*(14)Cl4 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.000000001 - 0.724442456
63 RY*(15)Cl4 s(0.00%)p1.00(99.88%)d0.00(0.12%) 0.000000001 - 5.139990902
64 RY*(16)Cl4 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000000 - 23.353033137
65 RY*(17)Cl4 s(1.14%)p29.76(33.94%)d56.93(64.92%) 0.000000009 - 0.611961331
66 RY*(18)Cl4 s(0.15%)p2.55(0.37%)d99.99(99.48%) 0.000000005 - 2.586143964
67 RY*(19)Cl4 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000000000 - 0.748865858
68 RY*(20)Cl4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.603001384
69 RY*(21)Cl4 s(0.00%)p1.00(38.56%)d1.59(61.44%) 0.000000001 - 0.544521294
70 RY*(22)Cl4 s(0.00%)p1.00(0.28%)d99.99(99.72%) 0.000000004 - 2.578170650
71 RY*(23)Cl4 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 205.903561664
72 RY*(24)Cl4 s(0.81%)p6.16(5.02%)d99.99(94.16%) 0.000000035 - 2.506503561
73 RY*(25)Cl4 s(3.29%)p1.30(4.30%)d28.07(92.41%) 0.000000000 - 0.718573140
74 RY*(26)Cl4 s(0.19%)p14.32(2.77%)d99.99(97.03%) 0.000000011 - 2.539454297

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)O1-H2 159, 160 1.999002833 - -0.563978984
2 BD(1)O1-H3 161, 162 1.999093381 - -0.558311198
3 CR(1)O1 163 1.999831997 - -18.729249941
4 CR(1)Cl4 164 1.999999999 - -101.028539191
5 CR(2)Cl4 165 1.999994900 - -9.371463554
6 CR(3)Cl4 166 1.999999947 - -6.925575837
7 CR(4)Cl4 167 1.999999525 - -6.926250265
8 CR(5)Cl4 168 1.999999985 - -6.925470060
9 LP(1)O1 169 1.997705299 - -0.476869761
10 LP(2)O1 170 1.997176040 - -0.136962560
11 LP(1)Cl4 171 1.999936144 - -0.055056808
12 LP(2)Cl4 172 1.999849072 - -0.390258777
13 LP(3)Cl4 173 1.999779744 - -0.157482180
14 LP(4)Cl4 174 1.947483592 - -0.093789071
15 RY*(1)O1 175 0.001194443 - 0.990000361
16 RY*(2)O1 176 0.000095159 - 0.635441166
17 RY*(3)O1 177 0.000027499 - 0.656340826
18 RY*(4)O1 178 0.000003994 - 1.206190716
19 RY*(5)O1 179 0.000004041 - 1.849572733
20 RY*(6)O1 180 0.000000800 - 4.715244300
21 RY*(7)O1 181 0.000001892 - 0.855397423
22 RY*(8)O1 182 0.000002843 - 1.807208502
23 RY*(9)O1 183 0.000000405 - 4.519749302
24 RY*(10)O1 184 0.000000010 - 49.827262788
25 RY*(11)O1 185 0.000000000 - 1.801395309
26 RY*(12)O1 186 0.000000000 - 4.386821021
27 RY*(13)O1 187 0.000002137 - 1.884955242
28 RY*(14)O1 188 0.000000010 - 6.995060747
29 RY*(15)O1 189 0.000000000 - 1.885441123
30 RY*(16)O1 190 0.000000000 - 6.871167168
31 RY*(17)O1 191 0.000000000 - 1.662149032
32 RY*(18)O1 192 0.000000000 - 6.865095427
33 RY*(19)O1 193 0.000000240 - 2.683819526
34 RY*(20)O1 194 0.000000050 - 7.235689331
35 RY*(21)O1 195 0.000005451 - 2.155041195
36 RY*(22)O1 196 0.000000149 - 6.988367428
37 RY*(1)H2 197 0.004033364 - 1.875047135
38 RY*(2)H2 198 0.001040717 - 1.835080237
39 RY*(3)H2 199 0.000935865 - 1.851776371
40 RY*(4)H2 200 0.000064979 - 2.795877021
41 RY*(5)H2 201 0.000012557 - 1.276201476
42 RY*(1)H3 202 0.001629218 - 1.793722564
43 RY*(2)H3 203 0.001144653 - 1.840433622
44 RY*(3)H3 204 0.000591893 - 1.148285162
45 RY*(4)H3 205 0.000176345 - 1.855606961
46 RY*(5)H3 206 0.000002781 - 2.646130199
47 RY*(1)Cl4 207 0.000467084 - 0.718983425
48 RY*(2)Cl4 208 0.000190389 - 0.475652224
49 RY*(3)Cl4 209 0.000087961 - 0.969565430
50 RY*(4)Cl4 210 0.000047614 - 0.767952391
51 RY*(5)Cl4 211 0.000000019 - 0.838741177
52 RY*(6)Cl4 212 0.000000002 - 0.728669367
53 RY*(7)Cl4 213 0.000000001 - 5.147349563
54 RY*(8)Cl4 214 0.000000000 - 23.346567421
55 RY*(9)Cl4 215 0.000000005 - 0.581187414
56 RY*(10)Cl4 216 0.000000494 - 0.664265863
57 RY*(11)Cl4 217 0.000000010 - 5.002961686
58 RY*(12)Cl4 218 0.000000002 - 23.279053082
59 RY*(13)Cl4 219 0.000000000 - 19.566551949
60 RY*(14)Cl4 220 0.000000001 - 0.724442456
61 RY*(15)Cl4 221 0.000000001 - 5.139990902
62 RY*(16)Cl4 222 0.000000000 - 23.353033137
63 RY*(17)Cl4 223 0.000000009 - 0.611961331
64 RY*(18)Cl4 224 0.000000005 - 2.586143964
65 RY*(19)Cl4 225 0.000000000 - 0.748865858
66 RY*(20)Cl4 226 0.000000000 - 2.603001384
67 RY*(21)Cl4 227 0.000000001 - 0.544521294
68 RY*(22)Cl4 228 0.000000004 - 2.578170650
69 RY*(23)Cl4 229 0.000000000 - 205.903561664
70 RY*(24)Cl4 230 0.000000035 - 2.506503561
71 RY*(25)Cl4 231 0.000000000 - 0.718573140
72 RY*(26)Cl4 232 0.000000011 - 2.539454297
73 BD*(1)O1-H2 0.048112553 - 0.594301666
74 BD*(1)O1-H3 0.000269838 - 0.613290331

Quote

FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON