## PO33-

 O3 \ P1 - O2 / O4
The ion charge is -3.

## Atomic Charges and Dipole Moment

P1 charge=-0.793
O2 charge=-0.737
O3 charge=-0.731
O4 charge=-0.738
with a dipole moment of 0.65978 Debye

## Bond Lengths:

between P1 and O2: distance=1.687 ang___ between P1 and O3: distance=1.684 ang___
between P1 and O4: distance=1.688 ang___

## Bond Angles:

for O3-P1-O2: angle=106.2 deg___ for O4-P1-O2: angle=107.0 deg___

## Bond Orders (Mulliken):

between P1 and O2: order=0.281___ between P1 and O3: order=0.283___
between P1 and O4: order=0.277___

## 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 P1-O2 with 1.9933 electrons
__has 23.77% P 1 character in a s0.89 p3 d0.09 hybrid
__has 76.23% O 2 character in a s0.98 p3 hybrid

2. A bonding orbital for P1-O3 with 1.9933 electrons
__has 23.72% P 1 character in a s0.89 p3 d0.09 hybrid
__has 76.28% O 3 character in a sp2.98 hybrid

3. A bonding orbital for P1-O4 with 1.9933 electrons
__has 23.77% P 1 character in a s0.89 p3 d0.09 hybrid
__has 76.23% O 4 character in a s0.98 p3 hybrid

12. A lone pair orbital for P1 with 1.9572 electrons

13. A lone pair orbital for O2 with 1.9861 electrons

14. A lone pair orbital for O2 with 1.9358 electrons

15. A lone pair orbital for O2 with 1.9205 electrons
__made from a s0.08 p3 hybrid

16. A lone pair orbital for O3 with 1.9860 electrons

17. A lone pair orbital for O3 with 1.9353 electrons
__made from a p-pi orbital ( 99.97% p)

18. A lone pair orbital for O3 with 1.9196 electrons
__made from a s0.08 p3 hybrid

19. A lone pair orbital for O4 with 1.9861 electrons

20. A lone pair orbital for O4 with 1.9354 electrons
__made from a p-pi orbital ( 99.97% p)

21. A lone pair orbital for O4 with 1.9208 electrons
__made from a s0.08 p3 hybrid

-With core pairs on: P 1 P 1 P 1 P 1 P 1 O 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 the second lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 102, for P1-O3 is 42.8 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 103, for P1-O4 is 40.6 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 101, for P1-O2 is 42.7 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 103, for P1-O4 is 41.5 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O4 with the antibonding acceptor orbital, 101, for P1-O2 is 41.2 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O4 with the antibonding acceptor orbital, 102, for P1-O3 is 42.3 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 ----- 20.89

24 ----- 17.97
23 ----- 17.41 22 ----- 17.40

21 -^-v- 13.07
20 -^-v- 12.09
19 -^-v- 11.41 18 -^-v- 11.40
17 -^-v- 10.70 16 -^-v- 10.69

15 -^-v- 9.033
14 -^-v- 8.533 13 -^-v- 8.517

12 -^-v- 5.361

11 -^-v- -3.684
10 -^-v- -3.701

9 -^-v- -5.309

8 -^-v- -106.1

7 -^-v- -106.2
6 -^-v- -106.2

5 -^-v- -153.7

4 -^-v- -487.2
3 -^-v- -487.3 2 -^-v- -487.3

1 -^-v- -2051.

## 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 = -566.7149444993 Hartrees