WebMO Job Summary

33250: S (singlet), 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 S
Symmetry OH
Basis 6-311+G(2d,p)
RB3LYP Energy -398.071747771 Hartree
Dipole Moment 0.0000 Debye
Server class (33766)
CPU time 1.8 sec

Partial Charges

Atom Symbol Charge
1 S 0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 2 α -88.92085
2 A1G 2 α -8.00081
3 T1U 2 α -5.97744
4 T1U 2 α -5.95204
5 T1U 2 α -5.95204
6 - 2 α -0.69094
7 T1U 2 α -0.28368
8 T1U 2 α -0.28368
9 T1U 0 α -0.24807
10 A1G 0 α 0.01519
11 - 0 α 0.05155
12 - 0 α 0.05492
13 - 0 α 0.05492
14 - 0 α 0.30878
15 - 0 α 0.32377
16 - 0 α 0.32377
17 - 0 α 0.35862
18 T2G 0 α 0.36126
19 T2G 0 α 0.36126
20 T2G 0 α 0.39098
21 - 0 α 0.39098
22 - 0 α 0.55493
23 T1U 0 α 1.58991
24 T1U 0 α 1.62761
25 T1U 0 α 1.62761
26 - 0 α 2.03795
27 T2G 0 α 2.04694
28 T2G 0 α 2.04694
29 T2G 0 α 2.08531
30 - 0 α 2.08531
31 A1G 0 α 7.51641
32 T1U 0 α 17.20124
33 T1U 0 α 17.22482
34 T1U 0 α 17.22482
35 A1G 0 α 188.63664
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 S -0.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 S1 Cor(1S) 2.000000000 - -88.920409305
2 S1 Cor(2S) 1.999994902 - -7.989072205
3 S1 Val(3S) 1.998846564 - -0.702459518
4 S1 Ryd(4S) -0.000000000 - 1.162862188
5 S1 Ryd(5S) 0.000000000 - 38.895275656
6 S1 Ryd(7S) 0.000000000 - 92.483539172
7 S1 Ryd(6S) 0.000000000 - 64.181855924
8 S1 Val(2p) 1.999999087 - -5.952020626
9 S1 Cor(3p) 2.000000000 - -0.283690717
10 S1 Ryd(6p) 0.000000913 - 3.373239223
11 S1 Ryd(7p) -0.000000000 - 11.400473698
12 S1 Ryd(5p) 0.000000000 - 2.964747400
13 S1 Ryd(4p) -0.000000000 - 1.492658732
14 S1 Val(2p) 1.999999087 - -5.952020626
15 S1 Cor(3p) 2.000000000 - -0.283690717
16 S1 Ryd(6p) 0.000000913 - 3.373239223
17 S1 Ryd(7p) 0.000000000 - 11.400473698
18 S1 Ryd(5p) 0.000000000 - 2.964747400
19 S1 Ryd(4p) 0.000000000 - 1.492658732
20 S1 Cor(2p) 1.999996349 - -5.977418125
21 S1 Ryd(3p) 0.000000000 - -0.247990986
22 S1 Val(6p) 0.000003651 - 3.344147889
23 S1 Ryd(7p) 0.000000000 - 11.373342601
24 S1 Ryd(5p) -0.000000000 - 2.951805463
25 S1 Ryd(4p) -0.000000000 - 1.482087388
26 S1 Ryd(3d) 0.000000000 - 0.429558974
27 S1 Ryd(4d) 0.000000000 - 2.046727486
28 S1 Ryd(3d) 0.000000000 - 0.399023465
29 S1 Ryd(4d) 0.000000000 - 2.009170317
30 S1 Ryd(3d) 0.000000000 - 0.399023465
31 S1 Ryd(4d) 0.000000000 - 2.009170317
32 S1 Ryd(3d) 0.000000000 - 0.429558974
33 S1 Ryd(4d) 0.000000000 - 2.046727486
34 S1 Ryd(3d) 0.001153436 - 0.395266494
35 S1 Ryd(4d) 0.000005098 - 2.000286112

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)S1 s(100.00%) 2.000000000 α -88.920409305
2 CR(2)S1 s(100.00%) 1.999994902 α -7.989072205
3 CR(3)S1 s(0.00%)p1.00(100.00%) 2.000000000 α -0.283690717
4 CR(4)S1 s(0.00%)p1.00(100.00%) 2.000000000 α -0.283690717
5 CR(5)S1 s(0.00%)p1.00(100.00%) 1.999996349 α -5.977418125
6 LP(1)S1 s(99.94%)p0.00(0.00%)d0.00(0.06%) 2.000000000 α -0.703093328
7 LP(2)S1 s(0.00%)p1.00(100.00%) 2.000000000 α -5.952024882
8 LP(3)S1 s(0.00%)p1.00(100.00%) 2.000000000 α -5.952024882
9 LP*(4)S1 s(100.00%) -0.000000000 α 1.162862188
10 RY*(1)S1 s(100.00%) 0.000000000 α 38.895275656
11 RY*(2)S1 s(100.00%) -0.000000000 α 92.483539172
12 RY*(3)S1 s(100.00%) 0.000000000 α 64.181855924
13 RY*(4)S1 s(0.00%)p1.00(100.00%) -0.000000000 α 3.373243478
14 RY*(5)S1 s(0.00%)p1.00(100.00%) -0.000000000 α 11.400473698
15 RY*(6)S1 s(0.00%)p1.00(100.00%) 0.000000000 α 2.964747400
16 RY*(7)S1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.492658732
17 RY*(8)S1 s(0.00%)p1.00(100.00%) 0.000000000 α 3.373243478
18 RY*(9)S1 s(0.00%)p1.00(100.00%) 0.000000000 α 11.400473698
19 RY*(10)S1 s(0.00%)p1.00(100.00%) 0.000000000 α 2.964747400
20 RY*(11)S1 s(0.00%)p1.00(100.00%) -0.000000000 α 1.492658732
21 RY*(12)S1 s(0.00%)p1.00(100.00%) 0.000000000 α -0.247990986
22 RY*(13)S1 s(0.00%)p1.00(100.00%) 0.000003651 α 3.344147889
23 RY*(14)S1 s(0.00%)p1.00(100.00%) 0.000000000 α 11.373342601
24 RY*(15)S1 s(0.00%)p1.00(100.00%) 0.000000000 α 2.951805463
25 RY*(16)S1 s(0.00%)p1.00(100.00%) -0.000000000 α 1.482087388
26 RY*(17)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.429558974
27 RY*(18)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.046727486
28 RY*(19)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.399023465
29 RY*(20)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.009170317
30 RY*(21)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.399023465
31 RY*(22)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.009170317
32 RY*(23)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.429558974
33 RY*(24)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.046727486
34 RY*(25)S1 s(0.06%)p0.00(0.00%)d99.99(99.94%) 0.000000000 α 0.395900304
35 RY*(26)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000005098 α 2.000286112

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)S1 925 2.000000000 α -88.920409305
2 CR(2)S1 926 1.999994902 α -7.989072205
3 CR(3)S1 927 2.000000000 α -0.283690717
4 CR(4)S1 928 2.000000000 α -0.283690717
5 CR(5)S1 929 1.999996349 α -5.977418125
6 LP(1)S1 930 2.000000000 α -0.703093328
7 LP(2)S1 931 2.000000000 α -5.952024882
8 LP(3)S1 932 2.000000000 α -5.952024882
9 LP*(4)S1 933 -0.000000000 α 1.162862188
10 RY*(1)S1 934 0.000000000 α 38.895275656
11 RY*(2)S1 935 -0.000000000 α 92.483539172
12 RY*(3)S1 936 0.000000000 α 64.181855924
13 RY*(4)S1 937 -0.000000000 α 3.373243478
14 RY*(5)S1 938 -0.000000000 α 11.400473698
15 RY*(6)S1 939 0.000000000 α 2.964747400
16 RY*(7)S1 940 0.000000000 α 1.492658732
17 RY*(8)S1 941 0.000000000 α 3.373243478
18 RY*(9)S1 942 0.000000000 α 11.400473698
19 RY*(10)S1 943 0.000000000 α 2.964747400
20 RY*(11)S1 944 -0.000000000 α 1.492658732
21 RY*(12)S1 945 0.000000000 α -0.247990986
22 RY*(13)S1 946 0.000003651 α 3.344147889
23 RY*(14)S1 947 0.000000000 α 11.373342601
24 RY*(15)S1 948 0.000000000 α 2.951805463
25 RY*(16)S1 949 -0.000000000 α 1.482087388
26 RY*(17)S1 950 0.000000000 α 0.429558974
27 RY*(18)S1 951 0.000000000 α 2.046727486
28 RY*(19)S1 952 0.000000000 α 0.399023465
29 RY*(20)S1 953 0.000000000 α 2.009170317
30 RY*(21)S1 954 0.000000000 α 0.399023465
31 RY*(22)S1 955 0.000000000 α 2.009170317
32 RY*(23)S1 956 0.000000000 α 0.429558974
33 RY*(24)S1 957 0.000000000 α 2.046727486
34 RY*(25)S1 958 0.000000000 α 0.395900304
35 RY*(26)S1 959 0.000005098 α 2.000286112

Quote

IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU