WebMO Job Summary

33229: Li, 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 Li(2)
Symmetry OH
Basis 6-311+G(2d,p)
UB3LYP Energy -7.49133309933 Hartree
Dipole Moment 0.0000 Debye
Server class (33745)
CPU time 1.8 sec

Partial Charges

Atom Symbol Charge
1 Li 0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 1 α -2.02937
2 A1G 1 α -0.134
3 T1U 0 α -0.0319
4 T1U 0 α -0.0319
5 T1U 0 α -0.0319
6 A1G 0 α 0.00077
7 T1U 0 α 0.01144
8 T1U 0 α 0.01144
9 T1U 0 α 0.01144
10 A1G 0 α 0.07937
11 T1U 0 α 0.08497
12 T1U 0 α 0.08497
13 T1U 0 α 0.08497
14 T2G 0 α 0.18616
15 T2G 0 α 0.18616
16 T2G 0 α 0.18616
17 EG 0 α 0.18616
18 EG 0 α 0.18616
19 T1U 0 α 0.4213
20 T1U 0 α 0.4213
21 T1U 0 α 0.4213
22 T2G 0 α 1.13164
23 T2G 0 α 1.13164
24 T2G 0 α 1.13164
25 EG 0 α 1.13164
26 EG 0 α 1.13164
27 A1G 0 α 3.48004
28 A1G 1 β -2.02023
29 A1G 0 β -0.05523
30 T1U 0 β -0.0038
31 T1U 0 β -0.0038
32 T1U 0 β -0.0038
33 A1G 0 β 0.00801
34 T1U 0 β 0.02193
35 T1U 0 β 0.02193
36 T1U 0 β 0.02193
37 A1G 0 β 0.09623
38 T1U 0 β 0.10085
39 T1U 0 β 0.10085
40 T1U 0 β 0.10085
41 T2G 0 β 0.2302
42 T2G 0 β 0.2302
43 T2G 0 β 0.2302
44 EG 0 β 0.2302
45 EG 0 β 0.2302
46 T1U 0 β 0.43142
47 T1U 0 β 0.43142
48 T1U 0 β 0.43142
49 T2G 0 β 1.13737
50 T2G 0 β 1.13737
51 T2G 0 β 1.13737
52 EG 0 β 1.13737
53 EG 0 β 1.13737
54 A1G 0 β 3.49234
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Li -0.50000  

Natural Population Analysis

Atom Symbol Charge
1 Li 0.50000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Li1 Val(1S) 0.999998968 - -2.029360110
2 Li1 Cor(2S) 1.000000000 - -0.134006111
3 Li1 Ryd(5S) 0.000001032 - 2.584887927
4 Li1 Ryd(3S) -0.000000000 - 0.231847760
5 Li1 Ryd(4S) -0.000000000 - 0.743436246
6 Li1 Ryd(5p) -0.000000000 - 0.289513187
7 Li1 Ryd(2p) -0.000000000 - 0.008657232
8 Li1 Ryd(3p) -0.000000000 - 0.050920910
9 Li1 Ryd(4p) -0.000000000 - 0.136708657
10 Li1 Ryd(5p) -0.000000000 - 0.289513187
11 Li1 Ryd(2p) -0.000000000 - 0.008657232
12 Li1 Ryd(3p) 0.000000000 - 0.050920910
13 Li1 Ryd(4p) 0.000000000 - 0.136708657
14 Li1 Ryd(5p) -0.000000000 - 0.289513187
15 Li1 Ryd(2p) -0.000000000 - 0.008657232
16 Li1 Ryd(3p) 0.000000000 - 0.050920910
17 Li1 Ryd(4p) -0.000000000 - 0.136708657
18 Li1 Ryd(3d) -0.000000000 - 0.648473246
19 Li1 Ryd(4d) -0.000000000 - 0.669322159
20 Li1 Ryd(3d) 0.000000000 - 0.648473246
21 Li1 Ryd(4d) 0.000000000 - 0.669322159
22 Li1 Ryd(3d) -0.000000000 - 0.648473246
23 Li1 Ryd(4d) -0.000000000 - 0.669322159
24 Li1 Ryd(3d) 0.000000000 - 0.648473246
25 Li1 Ryd(4d) 0.000000000 - 0.669322159
26 Li1 Ryd(3d) 0.000000000 - 0.648473246
27 Li1 Ryd(4d) 0.000000000 - 0.669322159

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Li1 s(100.00%) 1.000000000 α -0.134006111
2 LP(1)Li1 s(100.00%) 1.000000000 α -2.029364870
3 RY*(1)Li1 s(100.00%) -0.000000000 α 2.584892688
4 RY*(2)Li1 s(100.00%) -0.000000000 α 0.231847760
5 RY*(3)Li1 s(100.00%) -0.000000000 α 0.743436246
6 RY*(4)Li1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.289513187
7 RY*(5)Li1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.008657232
8 RY*(6)Li1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.050920910
9 RY*(7)Li1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.136708657
10 RY*(8)Li1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.289513187
11 RY*(9)Li1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.008657232
12 RY*(10)Li1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.050920910
13 RY*(11)Li1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.136708657
14 RY*(12)Li1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.289513187
15 RY*(13)Li1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.008657232
16 RY*(14)Li1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.050920910
17 RY*(15)Li1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.136708657
18 RY*(16)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.648473246
19 RY*(17)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.669322159
20 RY*(18)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.648473246
21 RY*(19)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.669322159
22 RY*(20)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.648473246
23 RY*(21)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.669322159
24 RY*(22)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.648473246
25 RY*(23)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.669322159
26 RY*(24)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.648473246
27 RY*(25)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.669322159
28 CR(1)Li1 s(100.00%) 0.999998968 β -2.020226344
29 LP(1)Li1 s(100.00%) -0.000000000 β -0.053366353
30 RY*(1)Li1 s(100.00%) 0.000001032 β 2.595479517
31 RY*(2)Li1 s(100.00%) -0.000000000 β 0.241508725
32 RY*(3)Li1 s(100.00%) -0.000000000 β 0.757721438
33 RY*(4)Li1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.298342456
34 RY*(5)Li1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.010906220
35 RY*(6)Li1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.059644615
36 RY*(7)Li1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.181512041
37 RY*(8)Li1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.298342456
38 RY*(9)Li1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.010906220
39 RY*(10)Li1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.059644615
40 RY*(11)Li1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.181512041
41 RY*(12)Li1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.298342456
42 RY*(13)Li1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.010906220
43 RY*(14)Li1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.059644615
44 RY*(15)Li1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.181512041
45 RY*(16)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.670668424
46 RY*(17)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.696900152
47 RY*(18)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.670668424
48 RY*(19)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 β 0.696900152
49 RY*(20)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 β 0.670668424
50 RY*(21)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 β 0.696900152
51 RY*(22)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.670668424
52 RY*(23)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.696900152
53 RY*(24)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.670668424
54 RY*(25)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.696900152

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Li1 19 1.000000000 α -0.134006111
2 LP(1)Li1 20 1.000000000 α -2.029364870
3 RY*(1)Li1 21 -0.000000000 α 2.584892688
4 RY*(2)Li1 22 -0.000000000 α 0.231847760
5 RY*(3)Li1 23 -0.000000000 α 0.743436246
6 RY*(4)Li1 24 -0.000000000 α 0.289513187
7 RY*(5)Li1 25 -0.000000000 α 0.008657232
8 RY*(6)Li1 26 -0.000000000 α 0.050920910
9 RY*(7)Li1 27 -0.000000000 α 0.136708657
10 RY*(8)Li1 28 -0.000000000 α 0.289513187
11 RY*(9)Li1 29 -0.000000000 α 0.008657232
12 RY*(10)Li1 30 0.000000000 α 0.050920910
13 RY*(11)Li1 31 0.000000000 α 0.136708657
14 RY*(12)Li1 32 -0.000000000 α 0.289513187
15 RY*(13)Li1 33 -0.000000000 α 0.008657232
16 RY*(14)Li1 34 0.000000000 α 0.050920910
17 RY*(15)Li1 35 -0.000000000 α 0.136708657
18 RY*(16)Li1 36 -0.000000000 α 0.648473246
19 RY*(17)Li1 37 -0.000000000 α 0.669322159
20 RY*(18)Li1 38 0.000000000 α 0.648473246
21 RY*(19)Li1 39 0.000000000 α 0.669322159
22 RY*(20)Li1 40 -0.000000000 α 0.648473246
23 RY*(21)Li1 41 -0.000000000 α 0.669322159
24 RY*(22)Li1 42 0.000000000 α 0.648473246
25 RY*(23)Li1 43 0.000000000 α 0.669322159
26 RY*(24)Li1 44 0.000000000 α 0.648473246
27 RY*(25)Li1 45 0.000000000 α 0.669322159
28 CR(1)Li1 46 0.999998968 β -2.020226344
29 LP(1)Li1 47 -0.000000000 β -0.053366353
30 RY*(1)Li1 48 0.000001032 β 2.595479517
31 RY*(2)Li1 49 -0.000000000 β 0.241508725
32 RY*(3)Li1 50 -0.000000000 β 0.757721438
33 RY*(4)Li1 51 0.000000000 β 0.298342456
34 RY*(5)Li1 52 0.000000000 β 0.010906220
35 RY*(6)Li1 53 0.000000000 β 0.059644615
36 RY*(7)Li1 54 -0.000000000 β 0.181512041
37 RY*(8)Li1 55 0.000000000 β 0.298342456
38 RY*(9)Li1 56 -0.000000000 β 0.010906220
39 RY*(10)Li1 57 -0.000000000 β 0.059644615
40 RY*(11)Li1 58 -0.000000000 β 0.181512041
41 RY*(12)Li1 59 0.000000000 β 0.298342456
42 RY*(13)Li1 60 -0.000000000 β 0.010906220
43 RY*(14)Li1 61 0.000000000 β 0.059644615
44 RY*(15)Li1 62 -0.000000000 β 0.181512041
45 RY*(16)Li1 63 0.000000000 β 0.670668424
46 RY*(17)Li1 64 0.000000000 β 0.696900152
47 RY*(18)Li1 65 0.000000000 β 0.670668424
48 RY*(19)Li1 66 -0.000000000 β 0.696900152
49 RY*(20)Li1 67 -0.000000000 β 0.670668424
50 RY*(21)Li1 68 -0.000000000 β 0.696900152
51 RY*(22)Li1 69 0.000000000 β 0.670668424
52 RY*(23)Li1 70 0.000000000 β 0.696900152
53 RY*(24)Li1 71 0.000000000 β 0.670668424
54 RY*(25)Li1 72 0.000000000 β 0.696900152

Quote

THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE