## HOBH3+ or HB=OH+ + H2

 H3 \ H5 B1 = O2 | \ H4 H6
The ion charge is 1.

## Atomic Charges and Dipole Moment

B1 charge= 0.585
O2 charge=-0.368
H3 charge= 0.077
H4 charge= 0.093
H5 charge= 0.094
H6 charge= 0.518
with a dipole moment of 2.28014 Debye

## Bond Lengths:

between B1 and O2: distance=1.263 ang___ between B1 and H3: distance=1.186 ang___
between B1 and H4: distance=1.993 ang___ between B1 and H5: distance=1.995 ang___
between O2 and H6: distance=0.981 ang___ between H4 and H5: distance=0.773 ang___

## Bond Angles:

for H3-B1-O2: angle=152.8 deg___ for H4-B1-O2: angle=109.6 deg___
for H5-B1-O2: angle=107.6 deg___ for H6-O2-B1: angle=142.1 deg___

## Bond Orders (Mulliken):

between B1 and O2: order=1.574___ between B1 and H3: order=0.956___
between B1 and H4: order=0.097___ between B1 and H5: order=0.097___
between O2 and H6: order=0.735___ between H4 and H5: order=0.872___

## 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. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for B1-O2 with 1.9979 electrons
__has 17.78% B 1 character in a sp1.40 hybrid
__has 82.22% O 2 character in a sp0.94 hybrid

2. A bonding orbital for B1-H3 with 1.9952 electrons
__has 49.10% B 1 character in a sp0.73 hybrid
__has 50.90% H 3 character in a s orbital

3. A bonding orbital for O2-H6 with 1.9873 electrons
__has 81.02% O 2 character in a sp2.53 hybrid
__has 18.98% H 6 character in a s orbital

4. A bonding orbital for H4-H5 with 1.8930 electrons
__has 49.97% H 4 character in a s orbital
__has 50.03% H 5 character in a s orbital

7. A lone pair orbital for B1 with 0.2009 electrons

8. A lone pair orbital for B1 with 0.1892 electrons

9. A lone pair orbital for O2 with 1.8921 electrons
__made from a s0.76 p3 hybrid

10. A lone pair orbital for O2 with 1.8097 electrons
__made from a p-pi orbital ( 99.93% p 0.07% 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 lone pair donor orbital, 9, for O2 with the lone pair acceptor orbital, 7, for B1 is 250. kJ/mol.

The interaction of the second lone pair donor orbital, 10, for O2 with the second lone pair acceptor orbital, 8, for B1 is 454. kJ/mol.

The interaction of the second lone pair donor orbital, 8, for B1 with the antibonding acceptor orbital, 72, for H4-H5 is 6.44 kJ/mol.

The interaction of bonding donor orbital, 4, for H4-H5 with the lone pair acceptor orbital, 7, for B1 is 191. kJ/mol.

The interaction of bonding donor orbital, 4, for H4-H5 with the antibonding acceptor orbital, 69, for B1-O2 is 7.82 kJ/mol.

The interaction of bonding donor orbital, 4, for H4-H5 with the antibonding acceptor orbital, 70, for B1-H3 is 9.03 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 ----- -4.314

11 ----- -6.279

10 ----- -8.791

9 ----- -9.144

8 -^-v- -16.50

7 -^-v- -17.58

6 -^-v- -18.08

5 -^-v- -19.30

4 -^-v- -23.55

3 -^-v- -34.19

2 -^-v- -185.3

1 -^-v- -515.7

## 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 = -102.1844815667 Hartrees