## HOB=O

 O1 - B2 = O3 / H4
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

## Atomic Charges and Dipole Moment

O1 charge=-0.518
B2 charge= 0.663
O3 charge=-0.551
H4 charge= 0.407
with a dipole moment of 3.85320 Debye

## Bond Lengths:

between O1 and B2: distance=1.341 ang___ between O1 and O3: distance=2.571 ang___
between O1 and H4: distance=0.974 ang___ between B2 and O3: distance=1.231 ang___

## Bond Angles:

for O3-B2-O1: angle=177.2 deg___ for H4-O1-B2: angle=116.4 deg___

## Bond Orders (Mulliken):

between O1 and B2: order=1.089___ between O1 and O3: order=-0.138___
between O1 and H4: order=0.821___ between B2 and O3: order=1.951___

## 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 1.9987 electrons
__has 79.63% O 1 character in a sp1.55 hybrid
__has 20.37% B 2 character in a sp1.02 hybrid

2. A bonding orbital for O1-H4 with 1.9772 electrons
__has 76.26% O 1 character in a s0.87 p3 hybrid
__has 23.74% H 4 character in a s orbital

3. A bonding orbital for B2-O3 with 1.9988 electrons
__has 22.29% B 2 character in a sp1.09 hybrid
__has 77.71% O 3 character in a sp1.24 hybrid

4. A bonding orbital for B2-O3 with 1.9986 electrons
__has 14.22% B 2 character in a p-pi orbital ( 98.86% p 1.14% d)
__has 85.78% O 3 character in a p-pi orbital ( 99.83% p 0.17% d)

5. A bonding orbital for B2-O3 with 1.9961 electrons
__has 15.84% B 2 character in a s0.09 p3 hybrid
__has 84.16% O 3 character in a s0.08 p3 hybrid

9. A lone pair orbital for O1 with 1.9514 electrons

10. A lone pair orbital for O1 with 1.9018 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

11. A lone pair orbital for O3 with 1.9757 electrons

-With core pairs on: O 1 B 2 O 3 -

#### 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 bonding donor orbital, 2, for O1-H4 with the third antibonding acceptor orbital, 78, for B2-O3 is 41.5 kJ/mol.

The interaction of lone pair donor orbital, 9, for O1 with the antibonding acceptor orbital, 76, for B2-O3 is 44.6 kJ/mol.

The interaction of lone pair donor orbital, 9, for O1 with the third antibonding acceptor orbital, 78, for B2-O3 is 40.9 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for O1 with the second antibonding acceptor orbital, 77, for B2-O3 is 205. kJ/mol.

The interaction of lone pair donor orbital, 11, for O3 with the antibonding acceptor orbital, 74, for O1-B2 is 44.8 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.

15 ----- 1.144

14 ----- 0.460

13 ----- -0.149

12 ----- -1.151

11 -^-v- -7.986

10 -^-v- -8.324

9 -^-v- -9.826

8 -^-v- -10.48

7 -^-v- -11.28

6 -^-v- -15.53

5 -^-v- -24.06

4 -^-v- -27.08

3 -^-v- -176.8

2 -^-v- -506.2

1 -^-v- -508.6

## 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 = -176.0511728783 Hartrees