## PO2- ion

 O3 \\ P1 = O2
The ion charge is -1.

## Atomic Charges and Dipole Moment

P1 charge=-0.006
O2 charge=-0.496
O3 charge=-0.497
with a dipole moment of 1.61225 Debye

## Bond Lengths:

between P1 and O2: distance=1.548 ang___ between P1 and O3: distance=1.548 ang___
between O2 and O3: distance=2.652 ang___

## Bond Angles:

for O3-P1-O2: angle=117.9 deg___

## Bond Orders (Mulliken):

between P1 and O2: order=1.392___ between P1 and O3: order=1.392___
between O2 and O3: order=-0.085___

## 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-O2 with 1.9957 electrons
__has 22.52% P 1 character in a s0.74 p3 d0.07 hybrid
__has 77.48% O 2 character in a sp2.06 hybrid

2. A bonding orbital for P1-O3 with 1.9990 electrons
__has 14.40% P 1 character in a p-pi orbital ( 95.28% p 4.72% d)
__has 85.60% O 3 character in a p-pi orbital ( 99.91% p 0.09% d)

3. A bonding orbital for P1-O3 with 1.9957 electrons
__has 22.52% P 1 character in a s0.74 p3 d0.07 hybrid
__has 77.48% O 3 character in a sp2.06 hybrid

11. A lone pair orbital for P1 with 1.9942 electrons

12. A lone pair orbital for O2 with 1.9904 electrons

13. A lone pair orbital for O2 with 1.9171 electrons

14. A lone pair orbital for O2 with 1.7421 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

15. A lone pair orbital for O3 with 1.9904 electrons

16. A lone pair orbital for O3 with 1.9171 electrons

78. A antibonding orbital for P1-O3 with 0.2147 electrons
__has 85.60% P 1 character in a p-pi orbital ( 95.28% p 4.72% d)
__has 14.40% O 3 character in a p-pi orbital ( 99.91% p 0.09% d)

-With core pairs on: P 1 P 1 P 1 P 1 P 1 O 2 O 3 -

#### 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, 13, for O2 with the second antibonding acceptor orbital, 79, for P1-O3 is 88.1 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 78, for P1-O3 is 310. kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 77, for P1-O2 is 88.1 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 ----- 9.893

19 ----- 6.937
18 ----- 6.723

17 ----- 3.414

16 -^-v- 0.175

15 -^-v- -0.699

14 -^-v- -1.257

13 -^-v- -2.997

12 -^-v- -3.203

11 -^-v- -3.415

10 -^-v- -6.358

9 -^-v- -16.82

8 -^-v- -18.19

7 -^-v- -117.8

6 -^-v- -118.0

5 -^-v- -118.1

4 -^-v- -165.5

3 -^-v- -499.7 2 -^-v- -499.7

1 -^-v- -2063.

## 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 = -492.0050970699 Hartrees