## PH3->O, Phosphine oxide

 O3 \ H5 - P1 - H2 | H4
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

## Atomic Charges and Dipole Moment

P1 charge= 0.642
H2 charge=-0.018
O3 charge=-0.587
H4 charge=-0.017
H5 charge=-0.018
with a dipole moment of 4.09149 Debye

## Bond Lengths:

between P1 and H2: distance=1.444 ang___ between P1 and O3: distance=1.516 ang___
between P1 and H4: distance=1.443 ang___ between P1 and H5: distance=1.444 ang___

## Bond Angles:

for O3-P1-H2: angle=117.3 deg___ for H4-P1-H2: angle=100.5 deg___
for H5-P1-H2: angle=100.5 deg___

## Bond Orders (Mulliken):

between P1 and H2: order=0.912___ between P1 and O3: order=1.475___
between P1 and H4: order=0.912___ between P1 and H5: order=0.912___

## 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-H2 with 1.9805 electrons
__has 46.88% P 1 character in a s0.89 p3 d0.06 hybrid
__has 53.12% H 2 character in a s orbital

2. A bonding orbital for P1-O3 with 1.9936 electrons
__has 29.30% P 1 character in a sp2.01 hybrid
__has 70.70% O 3 character in a sp2.27 hybrid

3. A bonding orbital for P1-H4 with 1.9805 electrons
__has 46.88% P 1 character in a s0.89 p3 d0.06 hybrid
__has 53.12% H 4 character in a s orbital

4. A bonding orbital for P1-H5 with 1.9805 electrons
__has 46.89% P 1 character in a s0.89 p3 d0.06 hybrid
__has 53.11% H 5 character in a s orbital

11. A lone pair orbital for O3 with 1.9873 electrons

12. A lone pair orbital for O3 with 1.8559 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

13. A lone pair orbital for O3 with 1.8558 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

-With core pairs on: P 1 P 1 P 1 P 1 P 1 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, 12, for O3 with the antibonding acceptor orbital, 72, for P1-H4 is 96.7 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O3 with the antibonding acceptor orbital, 73, for P1-H5 is 93.0 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for O3 with the antibonding acceptor orbital, 70, for P1-H2 is 126. kJ/mol.

The interaction of the third lone pair donor orbital, 13, for O3 with the antibonding acceptor orbital, 72, for P1-H4 is 29.7 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for O3 with the antibonding acceptor orbital, 73, for P1-H5 is 33.5 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.

17 ----- 0.672 16 ----- 0.671

15 ----- 0.433

14 ----- -0.949

13 -^-v- -6.746 12 -^-v- -6.747

11 -^-v- -9.428

10 -^-v- -10.96 9 -^-v- -10.97

8 -^-v- -16.22

7 -^-v- -23.88

6 -^-v- -125.0
5 -^-v- -125.0 4 -^-v- -125.0

3 -^-v- -172.6

2 -^-v- -505.4

1 -^-v- -2070.

## 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 = -418.4339599456 Hartrees