## BF2O-

 O3 \\ B1 - F2 / F4
The ion charge is -1.

## Atomic Charges and Dipole Moment

B1 charge= 0.864
F2 charge=-0.471
O3 charge=-0.921
F4 charge=-0.472
with a dipole moment of 2.68967 Debye

## Bond Lengths:

between B1 and F2: distance=1.427 ang___ between B1 and O3: distance=1.289 ang___
between B1 and F4: distance=1.428 ang___ between F2 and O3: distance=2.431 ang___
between F2 and F4: distance=2.279 ang___ between O3 and F4: distance=2.433 ang___

## Bond Angles:

for O3-B1-F2: angle=126.9 deg___ for F4-B1-F2: angle=105.9 deg___

## Bond Orders (Mulliken):

between B1 and F2: order=0.843___ between B1 and O3: order=1.847___
between B1 and F4: order=0.843___ between F2 and O3: order=-0.120___
between F2 and F4: order=-0.076___ between O3 and F4: order=-0.119___

## 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 1.9375 electrons
__has 12.40% B 1 character in a sp1.66 d0.83 hybrid
__has 87.60% F 2 character in a sp1.62 hybrid

2. A bonding orbital for B1-O3 with 1.9963 electrons
__has 21.56% B 1 character in a sp1.45 hybrid
__has 78.44% O 3 character in a sp1.09 hybrid

3. A bonding orbital for B1-O3 with 1.9594 electrons
__has 4.27% B 1 character in a p3 d2.35 hybrid
__has 95.73% O 3 character in a p3 hybrid

4. A bonding orbital for B1-O3 with 1.9988 electrons
__has 14.09% B 1 character in a p-pi orbital ( 98.74% p 1.26% d)
__has 85.91% O 3 character in a p-pi orbital ( 99.88% p 0.12% d)

5. A bonding orbital for B1-F4 with 1.9376 electrons
__has 12.41% B 1 character in a sp1.49 d0.77 hybrid
__has 87.59% F 4 character in a sp1.62 hybrid

10. A lone pair orbital for F2 with 1.9883 electrons

11. A lone pair orbital for F2 with 1.9758 electrons

12. A lone pair orbital for F2 with 1.9520 electrons
__made from a p-pi orbital ( 99.98% p)

13. A lone pair orbital for O3 with 1.9781 electrons

14. A lone pair orbital for F4 with 1.9883 electrons

15. A lone pair orbital for F4 with 1.9758 electrons

16. A lone pair orbital for F4 with 1.9521 electrons
__made from a p-pi orbital ( 99.98% p)

94. A antibonding orbital for B1-O3 with 0.1116 electrons
__has 95.73% B 1 character in a p3 d2.35 hybrid
__has 4.27% O 3 character in a p3 hybrid

-With core pairs on: B 1 F 2 O 3 F 4 -

#### 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, 1, for B1-F2 with the antibonding acceptor orbital, 92, for B1-F2 is 29.7 kJ/mol.

The interaction of bonding donor orbital, 1, for B1-F2 with the second antibonding acceptor orbital, 94, for B1-O3 is 419. kJ/mol.

The interaction of bonding donor orbital, 1, for B1-F2 with the antibonding acceptor orbital, 96, for B1-F4 is 161. kJ/mol.

The interaction of the second bonding donor orbital, 3, for B1-O3 with the antibonding acceptor orbital, 92, for B1-F2 is 130. kJ/mol.

The interaction of the second bonding donor orbital, 3, for B1-O3 with the second antibonding acceptor orbital, 94, for B1-O3 is 24.8 kJ/mol.

The interaction of the second bonding donor orbital, 3, for B1-O3 with the antibonding acceptor orbital, 96, for B1-F4 is 134. kJ/mol.

The interaction of bonding donor orbital, 5, for B1-F4 with the antibonding acceptor orbital, 92, for B1-F2 is 162. kJ/mol.

The interaction of bonding donor orbital, 5, for B1-F4 with the second antibonding acceptor orbital, 94, for B1-O3 is 420. kJ/mol.

The interaction of bonding donor orbital, 5, for B1-F4 with the antibonding acceptor orbital, 96, for B1-F4 is 29.5 kJ/mol.

The interaction of lone pair donor orbital, 10, for F2 with the second antibonding acceptor orbital, 94, for B1-O3 is 42.9 kJ/mol.

The interaction of the second lone pair donor orbital, 11, for F2 with the antibonding acceptor orbital, 93, for B1-O3 is 28.7 kJ/mol.

The interaction of the second lone pair donor orbital, 11, for F2 with the antibonding acceptor orbital, 96, for B1-F4 is 23.2 kJ/mol.

The interaction of the third lone pair donor orbital, 12, for F2 with the third antibonding acceptor orbital, 95, for B1-O3 is 106. kJ/mol.

The interaction of lone pair donor orbital, 14, for F4 with the second antibonding acceptor orbital, 94, for B1-O3 is 50.8 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for F4 with the antibonding acceptor orbital, 92, for B1-F2 is 24.6 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for F4 with the antibonding acceptor orbital, 93, for B1-O3 is 34.8 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for F4 with the third antibonding acceptor orbital, 95, for B1-O3 is 106. 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.

20 ----- 7.256
19 ----- 7.029
18 ----- 6.442
17 ----- 6.194

16 -^-v- -0.112

15 -^-v- -0.978

14 -^-v- -2.449

13 -^-v- -3.279

12 -^-v- -3.823

11 -^-v- -4.660

10 -^-v- -5.110

9 -^-v- -6.147

8 -^-v- -7.428

7 -^-v- -16.41

6 -^-v- -22.70

5 -^-v- -23.56

4 -^-v- -170.6

3 -^-v- -498.6

2 -^-v- -649.4 1 -^-v- -649.4

## 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 = -300.0970834156 Hartrees