## FB=O

 O3 = B1 - F2
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

B1 charge= 0.707
F2 charge=-0.175
O3 charge=-0.531
with a dipole moment of 2.01566 Debye

## Bond Lengths:

between B1 and F2: distance=1.304 ang___ between B1 and O3: distance=1.226 ang___
between F2 and O3: distance=2.530 ang___

## Bond Angles:

for O3-B1-F2: angle=179.7 deg___

## Bond Orders (Mulliken):

between B1 and F2: order=1.013___ between B1 and O3: order=2.046___
between F2 and O3: order=-0.064___

## 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-F2 with 1.9997 electrons
__has 17.35% B 1 character in a sp1.14 hybrid
__has 82.65% F 2 character in a sp1.67 hybrid

2. A bonding orbital for B1-O3 with 1.9996 electrons
__has 22.20% B 1 character in a sp0.87 hybrid
__has 77.80% O 3 character in a sp1.23 hybrid

3. A bonding orbital for B1-O3 with 1.9987 electrons
__has 15.02% B 1 character in a p-pi orbital ( 98.76% p 1.24% d)
__has 84.98% O 3 character in a p-pi orbital ( 99.82% p 0.18% d)

4. A bonding orbital for B1-O3 with 1.9987 electrons
__has 15.02% B 1 character in a p-pi orbital ( 98.76% p 1.24% d)
__has 84.98% O 3 character in a p-pi orbital ( 99.82% p 0.18% d)

8. A lone pair orbital for F2 with 1.9854 electrons
__made from a sp0.59 hybrid

9. A lone pair orbital for F2 with 1.9321 electrons
__made from a p-pi orbital ( 99.95% p)

10. A lone pair orbital for F2 with 1.9321 electrons
__made from a p-pi orbital ( 99.95% p)

11. A lone pair orbital for O3 with 1.9766 electrons
__made from a sp0.80 hybrid

-With core pairs on: B 1 F 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 lone pair donor orbital, 8, for F2 with the antibonding acceptor orbital, 70, for B1-O3 is 40.9 kJ/mol.

The interaction of the second lone pair donor orbital, 9, for F2 with the third antibonding acceptor orbital, 72, for B1-O3 is 153. kJ/mol.

The interaction of the third lone pair donor orbital, 10, for F2 with the second antibonding acceptor orbital, 71, for B1-O3 is 153. kJ/mol.

The interaction of lone pair donor orbital, 11, for O3 with the antibonding acceptor orbital, 69, for B1-F2 is 45.6 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 ----- 2.244

14 ----- -0.327 13 ----- -0.328

12 ----- -1.353

11 -^-v- -8.920 10 -^-v- -8.920

9 -^-v- -10.48

8 -^-v- -12.96 7 -^-v- -12.96

6 -^-v- -15.22

5 -^-v- -24.78

4 -^-v- -32.19

3 -^-v- -178.0

2 -^-v- -506.9

1 -^-v- -658.1

## 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 = -200.0789171116 Hartrees