BO- singlet ion

 O1 = B2
The ion charge is -1.

Atomic Charges and Dipole Moment

O1 charge=-0.287
B2 charge=-0.712
with a dipole moment of 2.30468 Debye

Bond Lengths:

between O1 and B2: distance=1.257 ang___

Bond Orders (Mulliken):

between O1 and B2: order=1.478___

Best Lewis Structure

The Lewis structure that is closest to your structure is determined. The hybridization of the atoms in this idealized Lewis structure is given in the table below.

Hybridization in the Best Lewis Structure

1. A bonding orbital for O1-B2 with 2.0000 electrons
__has 82.85% O 1 character in a sp0.73 hybrid
__has 17.15% B 2 character in a sp2.89 hybrid

2. A bonding orbital for O1-B2 with 2.0000 electrons
__has 88.34% O 1 character in a p-pi orbital ( 99.88% p 0.12% d)
__has 11.66% B 2 character in a p-pi orbital ( 98.60% p 1.40% d)

3. A bonding orbital for O1-B2 with 2.0000 electrons
__has 88.34% O 1 character in a p-pi orbital ( 99.88% p 0.12% d)
__has 11.66% B 2 character in a p-pi orbital ( 98.60% p 1.40% d)

6. A lone pair orbital for O1 with 1.9864 electrons

7. A lone pair orbital for B2 with 1.9989 electrons

-With core pairs on: O 1 B 2 -

Molecular Orbital Energies

The orbital energies are given in eV, where 1 eV=96.49 kJ/mol. Orbitals with very low energy are core 1s orbitals. More antibonding orbitals than you might expect are sometimes listed, because d orbitals are always included for heavy atoms and p orbitals are included for H atoms. Up spins are shown with a ^ and down spins are shown as v.

11 ----- 8.931

10 ----- 6.815

9 ----- 5.471 8 ----- 5.471

7 -^-v- 1.218

6 -^-v- -1.554 5 -^-v- -1.555

4 -^-v- -3.253

3 -^-v- -16.78

2 -^-v- -168.0

1 -^-v- -499.2

Total Electronic Energy

The total electronic energy is a very large number, so by convention the units are given in atomic units, that is Hartrees (H). One Hartree is 2625.5 kJ/mol. The energy reference is for totally dissociated atoms. In other words, the reference state is a gas consisting of nuclei and electrons all at infinite distance from each other. The electronic energy includes all electric interactions and the kinetic energy of the electrons. This energy does not include translation, rotation, or vibration of the the molecule.

Total electronic energy = -100.1439739118 Hartrees