WebMO Job Summary

33230: Be, 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 Be
Symmetry OH
Basis 6-311+G(2d,p)
RB3LYP Energy -14.6713142678 Hartree
Dipole Moment 0.0000 Debye
Server class (33746)
CPU time 1.6 sec

Partial Charges

Atom Symbol Charge
1 Be 0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 2 α -4.0829
2 A1G 2 α -0.23221
3 T1U 0 α -0.05254
4 T1U 0 α -0.05254
5 T1U 0 α -0.05254
6 A1G 0 α 0.01538
7 T1U 0 α 0.0386
8 T1U 0 α 0.0386
9 T1U 0 α 0.0386
10 T1U 0 α 0.22462
11 T1U 0 α 0.22462
12 T1U 0 α 0.22462
13 A1G 0 α 0.23974
14 T2G 0 α 0.25136
15 T2G 0 α 0.25136
16 T2G 0 α 0.25136
17 EG 0 α 0.25136
18 EG 0 α 0.25136
19 T1U 0 α 0.95745
20 T1U 0 α 0.95745
21 T1U 0 α 0.95745
22 T2G 0 α 1.33626
23 T2G 0 α 1.33626
24 T2G 0 α 1.33626
25 EG 0 α 1.33626
26 EG 0 α 1.33626
27 A1G 0 α 7.57402
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Be 0.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Be1 Cor(1S) 2.000000000 - -3.881590061
2 Be1 Val(2S) 2.000000000 - -0.433514149
3 Be1 Ryd(5S) -0.000000000 - 4.749704234
4 Be1 Ryd(4S) -0.000000000 - 2.242377006
5 Be1 Ryd(3S) 0.000000000 - 0.837055885
6 Be1 Ryd(5p) -0.000000000 - 0.580513347
7 Be1 Ryd(2p) -0.000000000 - 0.030009712
8 Be1 Ryd(3p) 0.000000000 - 0.144229816
9 Be1 Ryd(4p) -0.000000000 - 0.413373635
10 Be1 Ryd(5p) -0.000000000 - 0.580513347
11 Be1 Ryd(2p) -0.000000000 - 0.030009712
12 Be1 Ryd(3p) -0.000000000 - 0.144229816
13 Be1 Ryd(4p) -0.000000000 - 0.413373635
14 Be1 Ryd(5p) -0.000000000 - 0.580513347
15 Be1 Ryd(2p) -0.000000000 - 0.030009712
16 Be1 Ryd(3p) -0.000000000 - 0.144229816
17 Be1 Ryd(4p) 0.000000000 - 0.413373635
18 Be1 Ryd(3d) 0.000000000 - 0.256210234
19 Be1 Ryd(4d) 0.000000000 - 1.331408166
20 Be1 Ryd(3d) -0.000000000 - 0.256210234
21 Be1 Ryd(4d) 0.000000000 - 1.331408166
22 Be1 Ryd(3d) 0.000000000 - 0.256210234
23 Be1 Ryd(4d) -0.000000000 - 1.331408166
24 Be1 Ryd(3d) 0.000000000 - 0.256210234
25 Be1 Ryd(4d) 0.000000000 - 1.331408166
26 Be1 Ryd(3d) 0.000000000 - 0.256210234
27 Be1 Ryd(4d) 0.000000000 - 1.331408166

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Be1 s(100.00%) 2.000000000 α -3.881590061
2 LP(1)Be1 s(100.00%) 2.000000000 α -0.433514149
3 RY*(1)Be1 s(100.00%) -0.000000000 α 4.749704234
4 RY*(2)Be1 s(100.00%) -0.000000000 α 2.242377006
5 RY*(3)Be1 s(100.00%) 0.000000000 α 0.837055885
6 RY*(4)Be1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.580513347
7 RY*(5)Be1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.030009712
8 RY*(6)Be1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.144229816
9 RY*(7)Be1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.413373635
10 RY*(8)Be1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.580513347
11 RY*(9)Be1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.030009712
12 RY*(10)Be1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.144229816
13 RY*(11)Be1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.413373635
14 RY*(12)Be1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.580513347
15 RY*(13)Be1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.030009712
16 RY*(14)Be1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.144229816
17 RY*(15)Be1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.413373635
18 RY*(16)Be1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.256210234
19 RY*(17)Be1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.331408166
20 RY*(18)Be1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.256210234
21 RY*(19)Be1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.331408166
22 RY*(20)Be1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.256210234
23 RY*(21)Be1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.331408166
24 RY*(22)Be1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.256210234
25 RY*(23)Be1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.331408166
26 RY*(24)Be1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.256210234
27 RY*(25)Be1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.331408166

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Be1 73 2.000000000 α -3.881590061
2 LP(1)Be1 74 2.000000000 α -0.433514149
3 RY*(1)Be1 75 -0.000000000 α 4.749704234
4 RY*(2)Be1 76 -0.000000000 α 2.242377006
5 RY*(3)Be1 77 0.000000000 α 0.837055885
6 RY*(4)Be1 78 -0.000000000 α 0.580513347
7 RY*(5)Be1 79 -0.000000000 α 0.030009712
8 RY*(6)Be1 80 0.000000000 α 0.144229816
9 RY*(7)Be1 81 -0.000000000 α 0.413373635
10 RY*(8)Be1 82 -0.000000000 α 0.580513347
11 RY*(9)Be1 83 -0.000000000 α 0.030009712
12 RY*(10)Be1 84 -0.000000000 α 0.144229816
13 RY*(11)Be1 85 -0.000000000 α 0.413373635
14 RY*(12)Be1 86 -0.000000000 α 0.580513347
15 RY*(13)Be1 87 -0.000000000 α 0.030009712
16 RY*(14)Be1 88 -0.000000000 α 0.144229816
17 RY*(15)Be1 89 0.000000000 α 0.413373635
18 RY*(16)Be1 90 0.000000000 α 0.256210234
19 RY*(17)Be1 91 0.000000000 α 1.331408166
20 RY*(18)Be1 92 0.000000000 α 0.256210234
21 RY*(19)Be1 93 0.000000000 α 1.331408166
22 RY*(20)Be1 94 0.000000000 α 0.256210234
23 RY*(21)Be1 95 -0.000000000 α 1.331408166
24 RY*(22)Be1 96 0.000000000 α 0.256210234
25 RY*(23)Be1 97 0.000000000 α 1.331408166
26 RY*(24)Be1 98 0.000000000 α 0.256210234
27 RY*(25)Be1 99 0.000000000 α 1.331408166

Quote

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