## BO- triplet excited state

 O1 = B2
The ion charge is -1. The multiplicity is 3.

## Atomic Charges and Dipole Moment

O1 charge=-0.501
B2 charge=-0.498
with a dipole moment of 4.33481 Debye

## Bond Lengths:

between O1 and B2: distance=1.290 ang___

## Bond Orders (Mulliken):

between O1 and B2: order=1.542___

## 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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for O1-B2 with 1.0000 electrons
__has 82.22% O 1 character in a sp1.06 hybrid
__has 17.78% B 2 character in a sp2.06 hybrid

2. A bonding orbital for O1-B2 with 1.0000 electrons
__has 77.11% O 1 character in a p-pi orbital ( 99.86% p 0.14% d)
__has 22.89% B 2 character in a p-pi orbital ( 99.37% p 0.63% d)

5. A lone pair orbital for O1 with 0.9958 electrons

6. A lone pair orbital for O1 with 0.9140 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

7. A lone pair orbital for B2 with 0.9949 electrons

8. A lone pair orbital for B2 with 0.9705 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

-With core pairs on: O 1 B 2 -

#### Up Electrons

1. A bonding orbital for O1-B2 with 1.0000 electrons
__has 80.75% O 1 character in a sp1.40 hybrid
__has 19.25% B 2 character in a sp0.66 hybrid

2. A bonding orbital for O1-B2 with 1.0000 electrons
__has 89.68% O 1 character in a p-pi orbital ( 99.88% p 0.12% d)
__has 10.32% B 2 character in a p-pi orbital ( 97.98% p 2.02% d)

5. A lone pair orbital for O1 with 0.9897 electrons

6. A lone pair orbital for O1 with 0.9032 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)

-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. Only the spin up electron orbital energies are given.

12 ----- 7.601
11 ----- 7.486

10 ----- 6.161

9 ----- 4.219
8 -^--- 4.137

7 -^--- -1.298

6 -^-v- -1.864

5 -^-v- -1.978

4 -^-v- -3.889

3 -^-v- -17.05

2 -^-v- -170.3

1 -^-v- -499.5

## 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 = -100.0114330658 Hartrees