WebMO Job Summary

33254: Ar, 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 Ar
Symmetry OH
Basis 6-311+G(2d,p)
RB3LYP Energy -527.553884523 Hartree
Dipole Moment 0.0000 Debye
Server class (33770)
CPU time 1.7 sec

Partial Charges

Atom Symbol Charge
1 Ar -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 2 α -115.12526
2 A1G 2 α -11.1458
3 T1U 2 α -8.69834
4 T1U 2 α -8.69834
5 T1U 2 α -8.69834
6 A1G 2 α -0.97106
7 T1U 2 α -0.42921
8 T1U 2 α -0.42921
9 T1U 2 α -0.42921
10 A1G 0 α 0.04184
11 T1U 0 α 0.08893
12 T1U 0 α 0.08893
13 T1U 0 α 0.08893
14 T2G 0 α 0.48085
15 T2G 0 α 0.48085
16 T2G 0 α 0.48085
17 EG 0 α 0.48085
18 EG 0 α 0.48085
19 T1U 0 α 0.5545
20 T1U 0 α 0.5545
21 T1U 0 α 0.5545
22 A1G 0 α 0.9827
23 T1U 0 α 2.38351
24 T1U 0 α 2.38351
25 T1U 0 α 2.38351
26 T2G 0 α 2.52364
27 T2G 0 α 2.52364
28 T2G 0 α 2.52364
29 EG 0 α 2.52364
30 EG 0 α 2.52364
31 A1G 0 α 10.60693
32 T1U 0 α 13.40968
33 T1U 0 α 13.40968
34 T1U 0 α 13.40968
35 A1G 0 α 243.32782
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Ar -0.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Ar1 Cor(2S) 2.000000000 - -11.148756848
2 Ar1 Cor(3S) 2.000000000 - -4.755111259
3 Ar1 Val(1S) 2.000000000 - -111.338250303
4 Ar1 Ryd(7S) -0.000000000 - 152.257942483
5 Ar1 Ryd(4S) 0.000000000 - 5.236363598
6 Ar1 Ryd(6S) 0.000000000 - 88.634702502
7 Ar1 Ryd(5S) 0.000000000 - 8.830286394
8 Ar1 Cor(2p) 2.000000000 - -7.907192812
9 Ar1 Val(3p) 2.000000000 - -1.220363287
10 Ar1 Ryd(4p) -0.000000000 - 1.725614224
11 Ar1 Ryd(5p) 0.000000000 - 2.091428766
12 Ar1 Ryd(6p) 0.000000000 - 5.346381705
13 Ar1 Ryd(7p) 0.000000000 - 7.273202700
14 Ar1 Cor(2p) 2.000000000 - -7.907192812
15 Ar1 Val(3p) 2.000000000 - -1.220363287
16 Ar1 Ryd(4p) -0.000000000 - 1.725614224
17 Ar1 Ryd(5p) 0.000000000 - 2.091428766
18 Ar1 Ryd(6p) -0.000000000 - 5.346381705
19 Ar1 Ryd(7p) 0.000000000 - 7.273202700
20 Ar1 Cor(2p) 2.000000000 - -7.907192812
21 Ar1 Val(3p) 2.000000000 - -1.220363287
22 Ar1 Ryd(4p) -0.000000000 - 1.725614224
23 Ar1 Ryd(5p) 0.000000000 - 2.091428766
24 Ar1 Ryd(6p) 0.000000000 - 5.346381705
25 Ar1 Ryd(7p) 0.000000000 - 7.273202700
26 Ar1 Ryd(4d) 0.000000000 - 2.359848033
27 Ar1 Ryd(3d) 0.000000000 - 0.644645560
28 Ar1 Ryd(4d) -0.000000000 - 2.359848033
29 Ar1 Ryd(3d) -0.000000000 - 0.644645560
30 Ar1 Ryd(4d) -0.000000000 - 2.359848033
31 Ar1 Ryd(3d) 0.000000000 - 0.644645560
32 Ar1 Ryd(4d) 0.000000000 - 2.359848033
33 Ar1 Ryd(3d) 0.000000000 - 0.644645560
34 Ar1 Ryd(4d) 0.000000000 - 2.359848033
35 Ar1 Ryd(3d) 0.000000000 - 0.644645560

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Ar1 s(100.00%) 2.000000000 α -11.148756848
2 CR(2)Ar1 s(100.00%) 2.000000000 α -4.755111259
3 CR(3)Ar1 s(0.00%)p1.00(100.00%) 2.000000000 α -7.907192812
4 CR(4)Ar1 s(0.00%)p1.00(100.00%) 2.000000000 α -7.907192812
5 CR(5)Ar1 s(0.00%)p1.00(100.00%) 2.000000000 α -7.907192812
6 LP(1)Ar1 s(100.00%) 2.000000000 α -111.338250303
7 LP(2)Ar1 s(0.00%)p1.00(100.00%) 2.000000000 α -1.220363287
8 LP(3)Ar1 s(0.00%)p1.00(100.00%) 2.000000000 α -1.220363287
9 LP(4)Ar1 s(0.00%)p1.00(100.00%) 2.000000000 α -1.220363287
10 RY*(1)Ar1 s(100.00%) 0.000000000 α 152.257942483
11 RY*(2)Ar1 s(100.00%) 0.000000000 α 5.236363598
12 RY*(3)Ar1 s(100.00%) -0.000000000 α 88.634702502
13 RY*(4)Ar1 s(100.00%) 0.000000000 α 8.830286394
14 RY*(5)Ar1 s(0.00%)p1.00(100.00%) -0.000000000 α 1.725614224
15 RY*(6)Ar1 s(0.00%)p1.00(100.00%) -0.000000000 α 2.091428766
16 RY*(7)Ar1 s(0.00%)p1.00(100.00%) 0.000000000 α 5.346381705
17 RY*(8)Ar1 s(0.00%)p1.00(100.00%) -0.000000000 α 7.273202700
18 RY*(9)Ar1 s(0.00%)p1.00(100.00%) -0.000000000 α 1.725614224
19 RY*(10)Ar1 s(0.00%)p1.00(100.00%) 0.000000000 α 2.091428766
20 RY*(11)Ar1 s(0.00%)p1.00(100.00%) -0.000000000 α 5.346381705
21 RY*(12)Ar1 s(0.00%)p1.00(100.00%) 0.000000000 α 7.273202700
22 RY*(13)Ar1 s(0.00%)p1.00(100.00%) -0.000000000 α 1.725614224
23 RY*(14)Ar1 s(0.00%)p1.00(100.00%) 0.000000000 α 2.091428766
24 RY*(15)Ar1 s(0.00%)p1.00(100.00%) 0.000000000 α 5.346381705
25 RY*(16)Ar1 s(0.00%)p1.00(100.00%) -0.000000000 α 7.273202700
26 RY*(17)Ar1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.359848033
27 RY*(18)Ar1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.644645560
28 RY*(19)Ar1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.359848033
29 RY*(20)Ar1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.644645560
30 RY*(21)Ar1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 2.359848033
31 RY*(22)Ar1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.644645560
32 RY*(23)Ar1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.359848033
33 RY*(24)Ar1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.644645560
34 RY*(25)Ar1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.359848033
35 RY*(26)Ar1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.644645560

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Ar1 1065 2.000000000 α -11.148756848
2 CR(2)Ar1 1066 2.000000000 α -4.755111259
3 CR(3)Ar1 1067 2.000000000 α -7.907192812
4 CR(4)Ar1 1068 2.000000000 α -7.907192812
5 CR(5)Ar1 1069 2.000000000 α -7.907192812
6 LP(1)Ar1 1070 2.000000000 α -111.338250303
7 LP(2)Ar1 1071 2.000000000 α -1.220363287
8 LP(3)Ar1 1072 2.000000000 α -1.220363287
9 LP(4)Ar1 1073 2.000000000 α -1.220363287
10 RY*(1)Ar1 1074 0.000000000 α 152.257942483
11 RY*(2)Ar1 1075 0.000000000 α 5.236363598
12 RY*(3)Ar1 1076 -0.000000000 α 88.634702502
13 RY*(4)Ar1 1077 0.000000000 α 8.830286394
14 RY*(5)Ar1 1078 -0.000000000 α 1.725614224
15 RY*(6)Ar1 1079 -0.000000000 α 2.091428766
16 RY*(7)Ar1 1080 0.000000000 α 5.346381705
17 RY*(8)Ar1 1081 -0.000000000 α 7.273202700
18 RY*(9)Ar1 1082 -0.000000000 α 1.725614224
19 RY*(10)Ar1 1083 0.000000000 α 2.091428766
20 RY*(11)Ar1 1084 -0.000000000 α 5.346381705
21 RY*(12)Ar1 1085 0.000000000 α 7.273202700
22 RY*(13)Ar1 1086 -0.000000000 α 1.725614224
23 RY*(14)Ar1 1087 0.000000000 α 2.091428766
24 RY*(15)Ar1 1088 0.000000000 α 5.346381705
25 RY*(16)Ar1 1089 -0.000000000 α 7.273202700
26 RY*(17)Ar1 1090 0.000000000 α 2.359848033
27 RY*(18)Ar1 1091 -0.000000000 α 0.644645560
28 RY*(19)Ar1 1092 0.000000000 α 2.359848033
29 RY*(20)Ar1 1093 -0.000000000 α 0.644645560
30 RY*(21)Ar1 1094 -0.000000000 α 2.359848033
31 RY*(22)Ar1 1095 0.000000000 α 0.644645560
32 RY*(23)Ar1 1096 0.000000000 α 2.359848033
33 RY*(24)Ar1 1097 0.000000000 α 0.644645560
34 RY*(25)Ar1 1098 0.000000000 α 2.359848033
35 RY*(26)Ar1 1099 0.000000000 α 0.644645560

Quote

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