## PO2F2-, PO2-...F- complex

 O3 | P1 F2 | O4
The ion charge is -2.

## Atomic Charges and Dipole Moment

P1 charge=-0.210
F2 charge=-0.625
O3 charge=-0.583
O4 charge=-0.579
with a dipole moment of 1.59776 Debye

## Bond Lengths:

between P1 and O3: distance=1.579 ang___ between P1 and O4: distance=1.578 ang___
between O3 and O4: distance=2.631 ang___

## Bond Angles:

for O3-P1-F2: angle=102.6 deg___ for O4-P1-F2: angle=101.0 deg___

## Bond Orders (Mulliken):

between P1 and O3: order=1.207___ between P1 and O4: order=1.215___
between O3 and O4: order=-0.090___

## 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 P1-O3 with 1.9437 electrons
__has 13.75% P 1 character in a s0.56 p3 d1.25 hybrid
__has 86.25% O 3 character in a s0.38 p3 hybrid

2. A bonding orbital for P1-O3 with 1.9445 electrons
__has 13.48% P 1 character in a s0.40 p3 d1.24 hybrid
__has 86.52% O 3 character in a s0.78 p3 hybrid

3. A bonding orbital for P1-O4 with 1.9441 electrons
__has 13.93% P 1 character in a s0.58 p3 d1.22 hybrid
__has 86.07% O 4 character in a s0.41 p3 hybrid

4. A bonding orbital for P1-O4 with 1.9437 electrons
__has 13.28% P 1 character in a s0.39 p3 d1.28 hybrid
__has 86.72% O 4 character in a s0.75 p3 hybrid

13. A lone pair orbital for P1 with 1.9913 electrons

14. A lone pair orbital for F2 with 1.9993 electrons

15. A lone pair orbital for F2 with 1.9970 electrons
__made from a s0.06 p3 hybrid

16. A lone pair orbital for F2 with 1.9965 electrons

17. A lone pair orbital for F2 with 1.9098 electrons
__made from a s0.46 p3 hybrid

18. A lone pair orbital for O3 with 1.9894 electrons

19. A lone pair orbital for O3 with 1.9262 electrons

20. A lone pair orbital for O4 with 1.9894 electrons

21. A lone pair orbital for O4 with 1.9252 electrons

100. A antibonding orbital for P1-O3 with 0.1061 electrons
__has 86.25% P 1 character in a s0.56 p3 d1.25 hybrid
__has 13.75% O 3 character in a s0.38 p3 hybrid

102. A antibonding orbital for P1-O4 with 0.1061 electrons
__has 86.07% P 1 character in a s0.58 p3 d1.22 hybrid
__has 13.93% O 4 character in a s0.41 p3 hybrid

-With core pairs on: P 1 P 1 P 1 P 1 P 1 F 2 O 3 O 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 P1-O3 with the second antibonding acceptor orbital, 101, for P1-O3 is 125. kJ/mol.

The interaction of bonding donor orbital, 1, for P1-O3 with the antibonding acceptor orbital, 102, for P1-O4 is 67.9 kJ/mol.

The interaction of bonding donor orbital, 1, for P1-O3 with the second antibonding acceptor orbital, 103, for P1-O4 is 24.8 kJ/mol.

The interaction of the second bonding donor orbital, 2, for P1-O3 with the antibonding acceptor orbital, 100, for P1-O3 is 127. kJ/mol.

The interaction of the second bonding donor orbital, 2, for P1-O3 with the antibonding acceptor orbital, 102, for P1-O4 is 21.4 kJ/mol.

The interaction of the second bonding donor orbital, 2, for P1-O3 with the second antibonding acceptor orbital, 103, for P1-O4 is 75.4 kJ/mol.

The interaction of bonding donor orbital, 3, for P1-O4 with the antibonding acceptor orbital, 100, for P1-O3 is 68.7 kJ/mol.

The interaction of bonding donor orbital, 3, for P1-O4 with the second antibonding acceptor orbital, 101, for P1-O3 is 22.0 kJ/mol.

The interaction of bonding donor orbital, 3, for P1-O4 with the second antibonding acceptor orbital, 103, for P1-O4 is 127. kJ/mol.

The interaction of the second bonding donor orbital, 4, for P1-O4 with the antibonding acceptor orbital, 100, for P1-O3 is 23.8 kJ/mol.

The interaction of the second bonding donor orbital, 4, for P1-O4 with the second antibonding acceptor orbital, 101, for P1-O3 is 74.3 kJ/mol.

The interaction of the second bonding donor orbital, 4, for P1-O4 with the antibonding acceptor orbital, 102, for P1-O4 is 127. kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O3 with the antibonding acceptor orbital, 102, for P1-O4 is 40.6 kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O3 with the second antibonding acceptor orbital, 103, for P1-O4 is 44.1 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 100, for P1-O3 is 39.4 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O4 with the second antibonding acceptor orbital, 101, for P1-O3 is 46.1 kJ/mol.

The interaction of antibonding donor orbital, 100, for P1-O3 with the second antibonding acceptor orbital, 103, for P1-O4 is 101. kJ/mol.

The interaction of antibonding donor orbital, 102, for P1-O4 with the second antibonding acceptor orbital, 101, for P1-O3 is 96.3 kJ/mol.

The interaction of lone pair donor orbital, 14, for F2 with the antibonding acceptor orbital, 100, for P1-O3 is 5.31 kJ/mol.

The interaction of lone pair donor orbital, 14, for F2 with the second antibonding acceptor orbital, 101, for P1-O3 is 2.46 kJ/mol.

The interaction of lone pair donor orbital, 14, for F2 with the antibonding acceptor orbital, 102, for P1-O4 is 5.39 kJ/mol.

The interaction of lone pair donor orbital, 14, for F2 with the second antibonding acceptor orbital, 103, for P1-O4 is 2.30 kJ/mol.

The interaction of 4th lone pair donor orbital, 17, for F2 with the antibonding acceptor orbital, 100, for P1-O3 is 47.2 kJ/mol.

The interaction of 4th lone pair donor orbital, 17, for F2 with the second antibonding acceptor orbital, 101, for P1-O3 is 14.3 kJ/mol.

The interaction of 4th lone pair donor orbital, 17, for F2 with the antibonding acceptor orbital, 102, for P1-O4 is 49.0 kJ/mol.

The interaction of 4th lone pair donor orbital, 17, for F2 with the second antibonding acceptor orbital, 103, for P1-O4 is 14.2 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.

25 ----- 14.69

24 ----- 11.89 23 ----- 11.80

22 ----- 9.757

21 -^-v- 5.952

20 -^-v- 4.915
19 -^-v- 4.515
18 -^-v- 4.163
17 -^-v- 3.949 16 -^-v- 3.942

15 -^-v- 2.438

14 -^-v- 2.039
13 -^-v- 1.971

12 -^-v- -1.095

11 -^-v- -11.05

10 -^-v- -12.40

9 -^-v- -13.90

8 -^-v- -112.5

7 -^-v- -112.6

6 -^-v- -112.8

5 -^-v- -160.2

4 -^-v- -494.0
3 -^-v- -494.1

2 -^-v- -641.1

1 -^-v- -2058.

## 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 = -591.7669125767 Hartrees