## OF+

 O1 = F2
The ion charge is 1.

## Atomic Charges and Dipole Moment

O1 charge= 0.523
F2 charge= 0.476
with a dipole moment of 0.39583 Debye

## Bond Lengths:

between O1 and F2: distance=1.264 ang___

## Bond Orders (Mulliken):

between O1 and F2: order=1.415___

## 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-F2 with 2.0000 electrons
__has 44.02% O 1 character in a s0.39 p3 hybrid
__has 55.98% F 2 character in a s0.35 p3 hybrid

2. A bonding orbital for O1-F2 with 2.0000 electrons
__has 15.63% O 1 character in a p-pi orbital ( 99.33% p 0.67% d)
__has 84.37% F 2 character in a p-pi orbital ( 99.91% p 0.09% d)

5. A lone pair orbital for O1 with 1.9998 electrons

6. A lone pair orbital for O1 with 1.9990 electrons
__made from a p-pi orbital ( 99.97% p)

7. A lone pair orbital for F2 with 1.9998 electrons

8. A lone pair orbital for F2 with 1.9985 electrons
__made from a p-pi orbital ( 99.97% p)

-With core pairs on: O 1 F 2 -

## 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 ----- -0.023
11 ----- -0.074

10 ----- -13.04

9 ----- -20.75

8 -^-v- -19.29

7 -^-v- -25.49

6 -^-v- -26.65

5 -^-v- -26.98

4 -^-v- -35.18

3 -^-v- -47.68

2 -^-v- -525.1

1 -^-v- -672.9

## 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 = -174.4133456817 Hartrees