## FOOF

 F3 \ O1 - O2 - F4
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= 0.181
O2 charge= 0.182
F3 charge=-0.182
F4 charge=-0.181
with a dipole moment of 1.84242 Debye

## Bond Lengths:

between O1 and O2: distance=1.213 ang___ between O1 and F3: distance=1.631 ang___
between O1 and F4: distance=2.355 ang___ between O2 and F3: distance=2.358 ang___
between O2 and F4: distance=1.628 ang___

## Bond Angles:

for F3-O1-O2: angle=111.1 deg___ for F4-O2-O1: angle=111.1 deg___

## Bond Orders (Mulliken):

between O1 and O2: order=1.178___ between O1 and F3: order=0.736___
between O1 and F4: order=0.125___ between O2 and F3: order=0.125___
between O2 and F4: order=0.737___

## 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 O1-O2 with 1.9933 electrons
__has 49.98% O 1 character in a s0.79 p3 hybrid
__has 50.02% O 2 character in a s0.79 p3 hybrid

2. A bonding orbital for O1-F3 with 1.9961 electrons
__has 42.00% O 1 character in a s0.12 p3 hybrid
__has 58.00% F 3 character in a s0.11 p3 hybrid

3. A bonding orbital for O2-F4 with 1.9961 electrons
__has 42.05% O 2 character in a s0.12 p3 hybrid
__has 57.95% F 4 character in a s0.11 p3 hybrid

8. A lone pair orbital for O1 with 1.9988 electrons

9. A lone pair orbital for O1 with 1.8366 electrons

10. A lone pair orbital for O2 with 1.9988 electrons

11. A lone pair orbital for O2 with 1.8356 electrons

12. A lone pair orbital for F3 with 1.9998 electrons

13. A lone pair orbital for F3 with 1.9983 electrons

14. A lone pair orbital for F3 with 1.9961 electrons
__made from a s0.25 p3 hybrid

15. A lone pair orbital for F4 with 1.9998 electrons

16. A lone pair orbital for F4 with 1.9982 electrons

17. A lone pair orbital for F4 with 1.9961 electrons
__made from a s0.25 p3 hybrid

95. A antibonding orbital for O1-F3 with 0.1639 electrons
__has 58.00% O 1 character in a s0.12 p3 hybrid
__has 42.00% F 3 character in a s0.11 p3 hybrid

96. A antibonding orbital for O2-F4 with 0.1629 electrons
__has 57.95% O 2 character in a s0.12 p3 hybrid
__has 42.05% F 4 character in a s0.11 p3 hybrid

-With core pairs on: O 1 O 2 F 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 the second lone pair donor orbital, 9, for O1 with the antibonding acceptor orbital, 96, for O2-F4 is 326. kJ/mol.

The interaction of the second lone pair donor orbital, 11, for O2 with the antibonding acceptor orbital, 95, for O1-F3 is 328. 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.

21 ----- 6.513

20 ----- 1.212

19 ----- -6.402

18 ----- -6.504

17 -^-v- -9.527
16 -^-v- -9.541

15 -^-v- -9.902
14 -^-v- -10.00

13 -^-v- -11.01

12 -^-v- -11.22

11 -^-v- -15.69

10 -^-v- -15.95

9 -^-v- -16.70

8 -^-v- -21.95

7 -^-v- -28.71

6 -^-v- -29.39

5 -^-v- -35.60

4 -^-v- -514.0
3 -^-v- -514.0

2 -^-v- -656.6
1 -^-v- -656.6

## 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 = -350.0094168244 Hartrees