## PO2+ ion

 O3 = P1 = O2
The ion charge is 1.

## Atomic Charges and Dipole Moment

P1 charge= 1.219
O2 charge=-0.109
O3 charge=-0.109
with a dipole moment of 0.00438 Debye

## Bond Lengths:

between P1 and O2: distance=1.467 ang___ between P1 and O3: distance=1.467 ang___
between O2 and O3: distance=2.934 ang___

## Bond Angles:

for O3-P1-O2: angle=179.9 deg___

## Bond Orders (Mulliken):

between P1 and O2: order=2.113___ between P1 and O3: order=2.113___
between O2 and O3: order=0.237___

## 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 1.9861 electrons
__has 32.92% P 1 character in a sp1.00 hybrid
__has 67.08% O 2 character in a s0.62 p3 hybrid

2. A bonding orbital for P1-O2 with 1.9358 electrons
__has 10.80% P 1 character in a p2 d2 hybrid
__has 89.20% O 2 character in a p-pi orbital ( 99.81% p 0.19% d)

3. A bonding orbital for P1-O2 with 1.9358 electrons
__has 10.80% P 1 character in a p2 d2 hybrid
__has 89.20% O 2 character in a p-pi orbital ( 99.81% p 0.19% d)

4. A bonding orbital for P1-O3 with 1.9861 electrons
__has 32.90% P 1 character in a sp1.00 hybrid
__has 67.10% O 3 character in a s0.62 p3 hybrid

5. A bonding orbital for P1-O3 with 1.9357 electrons
__has 10.80% P 1 character in a p2 d2 hybrid
__has 89.20% O 3 character in a p-pi orbital ( 99.81% p 0.19% d)

6. A bonding orbital for P1-O3 with 1.9357 electrons
__has 10.80% P 1 character in a p2 d2 hybrid
__has 89.20% O 3 character in a p-pi orbital ( 99.81% p 0.19% d)

14. A lone pair orbital for O2 with 1.9675 electrons

15. A lone pair orbital for O3 with 1.9675 electrons

-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 bonding donor orbital, 1, for P1-O2 with the antibonding acceptor orbital, 77, for P1-O3 is 23.0 kJ/mol.

The interaction of the second bonding donor orbital, 2, for P1-O2 with the second antibonding acceptor orbital, 75, for P1-O2 is 20.7 kJ/mol.

The interaction of the second bonding donor orbital, 2, for P1-O2 with the second antibonding acceptor orbital, 78, for P1-O3 is 188. kJ/mol.

The interaction of the third bonding donor orbital, 3, for P1-O2 with the third antibonding acceptor orbital, 76, for P1-O2 is 20.7 kJ/mol.

The interaction of the third bonding donor orbital, 3, for P1-O2 with the third antibonding acceptor orbital, 79, for P1-O3 is 188. kJ/mol.

The interaction of bonding donor orbital, 4, for P1-O3 with the antibonding acceptor orbital, 74, for P1-O2 is 23.0 kJ/mol.

The interaction of the second bonding donor orbital, 5, for P1-O3 with the second antibonding acceptor orbital, 75, for P1-O2 is 188. kJ/mol.

The interaction of the second bonding donor orbital, 5, for P1-O3 with the second antibonding acceptor orbital, 78, for P1-O3 is 20.7 kJ/mol.

The interaction of the third bonding donor orbital, 6, for P1-O3 with the third antibonding acceptor orbital, 76, for P1-O2 is 188. kJ/mol.

The interaction of the third bonding donor orbital, 6, for P1-O3 with the third antibonding acceptor orbital, 79, for P1-O3 is 20.7 kJ/mol.

The interaction of lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 77, for P1-O3 is 71.0 kJ/mol.

The interaction of lone pair donor orbital, 15, for O3 with the antibonding acceptor orbital, 74, for P1-O2 is 71.0 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.

19 ----- -2.889

18 ----- -11.31 17 ----- -11.31

16 ----- -13.99

15 -^-v- -17.77 14 -^-v- -17.77

13 -^-v- -19.43 12 -^-v- -19.43

11 -^-v- -19.83

10 -^-v- -22.25

9 -^-v- -34.59

8 -^-v- -35.67

7 -^-v- -135.6

6 -^-v- -135.9 5 -^-v- -135.9

4 -^-v- -183.4

3 -^-v- -517.5 2 -^-v- -517.5

1 -^-v- -2081.

## 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 = -491.4928466736 Hartrees