## BH2O- ion

 H3 \ B1 - O2 / H4
The ion charge is -1.

## Atomic Charges and Dipole Moment

B1 charge= 0.468
O2 charge=-0.835
H3 charge=-0.316
H4 charge=-0.316
with a dipole moment of 0.04947 Debye

## Bond Lengths:

between B1 and O2: distance=1.308 ang___ between B1 and H3: distance=1.276 ang___
between B1 and H4: distance=1.276 ang___

## Bond Angles:

for H3-B1-O2: angle=124.0 deg___ for H4-B1-O2: angle=123.9 deg___

## Bond Orders (Mulliken):

between B1 and O2: order=1.596___ between B1 and H3: order=0.914___
between B1 and H4: order=0.914___

## 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 B1-O2 with 2.0000 electrons
__has 17.44% B 1 character in a p-pi orbital ( 99.17% p 0.83% d)
__has 82.56% O 2 character in a p-pi orbital ( 99.90% p 0.09% d)

2. A bonding orbital for B1-O2 with 1.9997 electrons
__has 21.70% B 1 character in a sp1.92 hybrid
__has 78.30% O 2 character in a sp0.80 hybrid

3. A bonding orbital for B1-H3 with 1.9913 electrons
__has 37.65% B 1 character in a sp2.02 hybrid
__has 62.35% H 3 character in a s orbital

4. A bonding orbital for B1-H4 with 1.9912 electrons
__has 37.66% B 1 character in a sp2.02 hybrid
__has 62.34% H 4 character in a s orbital

7. A lone pair orbital for O2 with 1.9839 electrons

8. A lone pair orbital for O2 with 1.9022 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

-With core pairs on: B 1 O 2 -

#### Donor Acceptor Interactions in the Best Lewis Structure

The localized orbitals in your best Lewis structure can interact strongly. A filled bonding or lone pair orbital can act as a donor and an empty or filled bonding, antibonding, or lone pair orbital can act as an acceptor. These interactions can strengthen and weaken bonds. For example, a lone pair donor->antibonding acceptor orbital interaction will weaken the bond associated with the antibonding orbital. Conversly, an interaction with a bonding pair as the acceptor will strengthen the bond. Strong electron delocalization in your best Lewis structure will also show up as donor-acceptor interactions.
Interactions greater than 20 kJ/mol for bonding and lone pair orbitals are listed below.

The interaction of the second lone pair donor orbital, 8, for O2 with the antibonding acceptor orbital, 59, for B1-H3 is 110. kJ/mol.

The interaction of the second lone pair donor orbital, 8, for O2 with the antibonding acceptor orbital, 60, for B1-H4 is 109. kJ/mol.

## 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.

12 ----- 8.508

11 ----- 7.063
10 ----- 6.422

9 ----- 4.978

8 -^-v- 1.587

7 -^-v- -0.800

6 -^-v- -1.653

5 -^-v- -2.117

4 -^-v- -4.498

3 -^-v- -15.56

2 -^-v- -168.1

1 -^-v- -498.1

## 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 = -101.3589389960 Hartrees