WebMO Job Summary

33231: B, 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 B(2)
Symmetry OH
Basis 6-311+G(2d,p)
UB3LYP Energy -24.6626312959 Hartree
Dipole Moment 0.0000 Debye
Server class (33747)
CPU time 1.7 sec

Partial Charges

Atom Symbol Charge
1 B 0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 1 α -6.85492
2 - 1 α -0.39594
3 - 1 α -0.18987
4 - 0 α -0.0988
5 - 0 α -0.0988
6 A1G 0 α 0.023
7 - 0 α 0.04788
8 - 0 α 0.05691
9 - 0 α 0.05691
10 - 0 α 0.35572
11 - 0 α 0.37417
12 - 0 α 0.37417
13 T2G 0 α 0.39705
14 T2G 0 α 0.39705
15 - 0 α 0.4007
16 - 0 α 0.40812
17 T2G 0 α 0.40812
18 - 0 α 0.42637
19 T1U 0 α 1.73204
20 T1U 0 α 1.75117
21 T1U 0 α 1.75117
22 T2G 0 α 2.02794
23 T2G 0 α 2.02794
24 - 0 α 2.03436
25 - 0 α 2.05477
26 T2G 0 α 2.05477
27 A1G 0 α 13.77465
28 A1G 1 β -6.84533
29 - 1 β -0.35331
30 - 0 β -0.09
31 - 0 β -0.09
32 - 0 β -0.05626
33 A1G 0 β 0.02661
34 - 0 β 0.05752
35 - 0 β 0.05752
36 - 0 β 0.06488
37 - 0 β 0.37819
38 - 0 β 0.37819
39 - 0 β 0.40251
40 T2G 0 β 0.40911
41 - 0 β 0.40911
42 T2G 0 β 0.43029
43 T2G 0 β 0.43029
44 - 0 β 0.4345
45 - 0 β 0.44767
46 T1U 0 β 1.75517
47 T1U 0 β 1.75517
48 T1U 0 β 1.7891
49 T2G 0 β 2.05358
50 - 0 β 2.05358
51 T2G 0 β 2.08888
52 T2G 0 β 2.08888
53 - 0 β 2.10027
54 A1G 0 β 13.78463
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 B -0.50000  

Natural Population Analysis

Atom Symbol Charge
1 B 0.50000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 B1 Cor(1S) 0.999999620 - -6.852887388
2 B1 Val(2S) 0.999407906 - -0.397403942
3 B1 Ryd(3S) 0.000149907 - 0.144446930
4 B1 Ryd(4S) 0.000000043 - 5.224029551
5 B1 Ryd(5S) 0.000000000 - 8.855515274
6 B1 Val(2p) 1.000000000 - -0.189869902
7 B1 Ryd(5p) 0.000000000 - 1.513275277
8 B1 Ryd(3p) 0.000000000 - 0.279259679
9 B1 Ryd(4p) -0.000000000 - 0.343115577
10 B1 Val(2p) 0.000000000 - -0.095789081
11 B1 Ryd(5p) 0.000000000 - 1.522819805
12 B1 Ryd(3p) 0.000000000 - 0.287773682
13 B1 Ryd(4p) 0.000000000 - 0.368641523
14 B1 Val(2p) 0.000000000 - -0.095789081
15 B1 Ryd(5p) 0.000000000 - 1.522819805
16 B1 Ryd(3p) 0.000000000 - 0.287773682
17 B1 Ryd(4p) 0.000000000 - 0.368641523
18 B1 Ryd(3d) 0.000000000 - 0.597966903
19 B1 Ryd(4d) 0.000000000 - 1.827014833
20 B1 Ryd(3d) 0.000000000 - 0.597966903
21 B1 Ryd(4d) 0.000000000 - 1.827014833
22 B1 Ryd(3d) 0.000000000 - 0.616650355
23 B1 Ryd(4d) 0.000000000 - 1.846245516
24 B1 Ryd(3d) 0.000329750 - 0.605552145
25 B1 Ryd(4d) 0.000002143 - 1.836070779
26 B1 Ryd(3d) 0.000109917 - 0.612950945
27 B1 Ryd(4d) 0.000000714 - 1.842853916

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)B1 s(100.00%) 0.999999620 α -6.852887388
2 LP(1)B1 s(99.96%)p0.00(0.00%)d0.00(0.04%) 1.000000000 α -0.397964656
3 LP(2)B1 s(0.00%)p1.00(100.00%) 1.000000000 α -0.189869902
4 LP*(3)B1 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000001 α 0.144528349
5 LP*(4)B1 s(100.00%) 0.000000043 α 5.224029551
6 RY*(1)B1 s(100.00%) 0.000000000 α 8.855515274
7 RY*(2)B1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.513275277
8 RY*(3)B1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.279259679
9 RY*(4)B1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.343115577
10 RY*(5)B1 s(0.00%)p1.00(100.00%) 0.000000000 α -0.095789081
11 RY*(6)B1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.522819805
12 RY*(7)B1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.287773682
13 RY*(8)B1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.368641523
14 RY*(9)B1 s(0.00%)p1.00(100.00%) 0.000000000 α -0.095789081
15 RY*(10)B1 s(0.00%)p1.00(100.00%) 0.000000000 α 1.522819805
16 RY*(11)B1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.287773682
17 RY*(12)B1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.368641523
18 RY*(13)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.597966903
19 RY*(14)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.827014833
20 RY*(15)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.597966903
21 RY*(16)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.827014833
22 RY*(17)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.616650355
23 RY*(18)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.846245516
24 RY*(19)B1 s(0.03%)p0.00(0.00%)d99.99(99.97%) 0.000000027 α 0.605881660
25 RY*(20)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000225 α 1.836102055
26 RY*(21)B1 s(0.01%)p0.00(0.00%)d99.99(99.99%) 0.000000009 α 0.613059075
27 RY*(22)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000075 α 1.842864290
28 CR(1)B1 s(100.00%) 0.999999575 β -6.843501054
29 LP(1)B1 s(99.96%)p0.00(0.00%)d0.00(0.04%) 1.000000000 β -0.355130278
30 LP(2)B1 s(0.00%)p1.00(100.00%) 0.000000001 β 0.158902897
31 LP*(3)B1 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000043 β 5.231457693
32 LP*(4)B1 s(100.00%) 0.000000000 β 8.865676774
33 RY*(1)B1 s(100.00%) 0.000000000 β -0.046213623
34 RY*(2)B1 s(0.00%)p1.00(100.00%) 0.000000000 β 1.555632854
35 RY*(3)B1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.298373664
36 RY*(4)B1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.392437280
37 RY*(5)B1 s(0.00%)p1.00(100.00%) 0.000000000 β -0.085946900
38 RY*(6)B1 s(0.00%)p1.00(100.00%) 0.000000000 β 1.527069970
39 RY*(7)B1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.288722153
40 RY*(8)B1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.371024043
41 RY*(9)B1 s(0.00%)p1.00(100.00%) 0.000000000 β -0.085946900
42 RY*(10)B1 s(0.00%)p1.00(100.00%) 0.000000000 β 1.527069970
43 RY*(11)B1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.288722153
44 RY*(12)B1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.371024043
45 RY*(13)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.645667544
46 RY*(14)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.873501713
47 RY*(15)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.645667544
48 RY*(16)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.873501713
49 RY*(17)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.617786212
50 RY*(18)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.844901967
51 RY*(19)B1 s(0.03%)p0.00(0.00%)d99.99(99.97%) 0.000000018 β 0.645896096
52 RY*(20)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000268 β 1.872999112
53 RY*(21)B1 s(0.01%)p0.00(0.00%)d99.99(99.99%) 0.000000006 β 0.627165878
54 RY*(22)B1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000089 β 1.854267635

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)B1 100 0.999999620 α -6.852887388
2 LP(1)B1 101 1.000000000 α -0.397964656
3 LP(2)B1 102 1.000000000 α -0.189869902
4 LP*(3)B1 103 0.000000001 α 0.144528349
5 LP*(4)B1 104 0.000000043 α 5.224029551
6 RY*(1)B1 105 0.000000000 α 8.855515274
7 RY*(2)B1 106 0.000000000 α 1.513275277
8 RY*(3)B1 107 0.000000000 α 0.279259679
9 RY*(4)B1 108 -0.000000000 α 0.343115577
10 RY*(5)B1 109 0.000000000 α -0.095789081
11 RY*(6)B1 110 0.000000000 α 1.522819805
12 RY*(7)B1 111 0.000000000 α 0.287773682
13 RY*(8)B1 112 0.000000000 α 0.368641523
14 RY*(9)B1 113 0.000000000 α -0.095789081
15 RY*(10)B1 114 0.000000000 α 1.522819805
16 RY*(11)B1 115 0.000000000 α 0.287773682
17 RY*(12)B1 116 0.000000000 α 0.368641523
18 RY*(13)B1 117 0.000000000 α 0.597966903
19 RY*(14)B1 118 0.000000000 α 1.827014833
20 RY*(15)B1 119 0.000000000 α 0.597966903
21 RY*(16)B1 120 0.000000000 α 1.827014833
22 RY*(17)B1 121 0.000000000 α 0.616650355
23 RY*(18)B1 122 0.000000000 α 1.846245516
24 RY*(19)B1 123 0.000000027 α 0.605881660
25 RY*(20)B1 124 0.000000225 α 1.836102055
26 RY*(21)B1 125 0.000000009 α 0.613059075
27 RY*(22)B1 126 0.000000075 α 1.842864290
28 CR(1)B1 127 0.999999575 β -6.843501054
29 LP(1)B1 128 1.000000000 β -0.355130278
30 LP(2)B1 129 0.000000001 β 0.158902897
31 LP*(3)B1 130 0.000000043 β 5.231457693
32 LP*(4)B1 131 0.000000000 β 8.865676774
33 RY*(1)B1 132 0.000000000 β -0.046213623
34 RY*(2)B1 133 0.000000000 β 1.555632854
35 RY*(3)B1 134 0.000000000 β 0.298373664
36 RY*(4)B1 135 0.000000000 β 0.392437280
37 RY*(5)B1 136 0.000000000 β -0.085946900
38 RY*(6)B1 137 0.000000000 β 1.527069970
39 RY*(7)B1 138 0.000000000 β 0.288722153
40 RY*(8)B1 139 0.000000000 β 0.371024043
41 RY*(9)B1 140 0.000000000 β -0.085946900
42 RY*(10)B1 141 0.000000000 β 1.527069970
43 RY*(11)B1 142 0.000000000 β 0.288722153
44 RY*(12)B1 143 0.000000000 β 0.371024043
45 RY*(13)B1 144 0.000000000 β 0.645667544
46 RY*(14)B1 145 0.000000000 β 1.873501713
47 RY*(15)B1 146 0.000000000 β 0.645667544
48 RY*(16)B1 147 0.000000000 β 1.873501713
49 RY*(17)B1 148 0.000000000 β 0.617786212
50 RY*(18)B1 149 0.000000000 β 1.844901967
51 RY*(19)B1 150 0.000000018 β 0.645896096
52 RY*(20)B1 151 0.000000268 β 1.872999112
53 RY*(21)B1 152 0.000000006 β 0.627165878
54 RY*(22)B1 153 0.000000089 β 1.854267635

Quote

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