## PO2

 P3 // \\ O1 O2
The multiplicity is 2.

## Atomic Charges and Dipole Moment

O1 charge=-0.308
O2 charge=-0.308
P3 charge= 0.617
with a dipole moment of 1.45757 Debye

## Bond Lengths:

between O1 and O2: distance=2.779 ang___ between O1 and P3: distance=1.511 ang___
between O2 and P3: distance=1.511 ang___

## Bond Angles:

for P3-O1-O2: angle=23.13 deg___

## Bond Orders (Mulliken):

between O1 and O2: order=-0.054___ between O1 and P3: order=1.752___
between O2 and P3: order=1.752___

## 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.

The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for O1-P3 with 0.9974 electrons
__has 78.22% O 1 character in a sp2.26 hybrid
__has 21.78% P 3 character in a s0.77 p3 d0.09 hybrid

2. A bonding orbital for O2-P3 with 0.9974 electrons
__has 78.22% O 2 character in a sp2.26 hybrid
__has 21.78% P 3 character in a s0.77 p3 d0.09 hybrid

10. A lone pair orbital for O1 with 0.9955 electrons

11. A lone pair orbital for O1 with 0.9544 electrons
__made from a s0.19 p3 hybrid

12. A lone pair orbital for O1 with 0.8685 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)

13. A lone pair orbital for O2 with 0.9955 electrons

14. A lone pair orbital for O2 with 0.9544 electrons
__made from a s0.19 p3 hybrid

15. A lone pair orbital for O2 with 0.8685 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)

16. A lone pair orbital for P3 with 0.9960 electrons

17. A lone pair orbital for P3 with 0.2459 electrons
__made from a p-pi orbital ( 99.54% p 0.46% d)

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

#### Up Electrons

1. A bonding orbital for O1-P3 with 0.9889 electrons
__has 62.24% O 1 character in a s0.45 p3 hybrid
__has 37.76% P 3 character in a sp1.05 hybrid

2. A bonding orbital for O2-P3 with 0.9889 electrons
__has 62.25% O 2 character in a s0.45 p3 hybrid
__has 37.75% P 3 character in a sp1.05 hybrid

10. A lone pair orbital for O1 with 0.9879 electrons

11. A lone pair orbital for O1 with 0.8823 electrons
__made from a s0.40 p3 hybrid

12. A lone pair orbital for O1 with 0.8764 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)

13. A lone pair orbital for O2 with 0.9879 electrons

14. A lone pair orbital for O2 with 0.8823 electrons
__made from a s0.40 p3 hybrid

15. A lone pair orbital for O2 with 0.8764 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)

16. A lone pair orbital for P3 with 0.2295 electrons
__made from a p-pi orbital ( 98.88% p 1.12% d)

17. A lone pair orbital for P3 with 0.2189 electrons
__made from a s0.09 p3 hybrid

-With core pairs on: O 1 O 2 P 3 P 3 P 3 P 3 P 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 O1-P3 with the second lone pair acceptor orbital, 17, for P3 is 21.6 kJ/mol.

The interaction of bonding donor orbital, 1, for O1-P3 with the antibonding acceptor orbital, 79, for O2-P3 is 20.5 kJ/mol.

The interaction of bonding donor orbital, 2, for O2-P3 with the second lone pair acceptor orbital, 17, for P3 is 21.6 kJ/mol.

The interaction of bonding donor orbital, 2, for O2-P3 with the antibonding acceptor orbital, 78, for O1-P3 is 20.5 kJ/mol.

The interaction of the second lone pair donor orbital, 11, for O1 with the second lone pair acceptor orbital, 17, for P3 is 332. kJ/mol.

The interaction of the third lone pair donor orbital, 12, for O1 with the lone pair acceptor orbital, 16, for P3 is 251. kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O2 with the second lone pair acceptor orbital, 17, for P3 is 332. kJ/mol.

The interaction of the third lone pair donor orbital, 15, for O2 with the lone pair acceptor orbital, 16, for P3 is 251. 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. Only the spin up electron orbital energies are given.

20 ----- 4.084

19 ----- 1.356

18 ----- -0.879

17 ----- -3.844

16 -^--- -7.579

15 -^-v- -9.012

14 -^-v- -9.264

13 -^-v- -11.02
12 -^-v- -11.07

11 -^-v- -11.60

10 -^-v- -14.27

9 -^-v- -25.52

8 -^-v- -26.70

7 -^-v- -126.4 6 -^-v- -126.4

5 -^-v- -126.5

4 -^-v- -174.0

3 -^-v- -508.3 2 -^-v- -508.3

1 -^-v- -2071.

## 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 = -491.8894078330 Hartrees