## HP=O

 H3 \ P1 = O2
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= 0.294
O2 charge=-0.336
H3 charge= 0.042
with a dipole moment of 2.51111 Debye

## Bond Lengths:

between P1 and O2: distance=1.521 ang___ between P1 and H3: distance=1.497 ang___

## Bond Angles:

for H3-P1-O2: angle=104.4 deg___

## Bond Orders (Mulliken):

between P1 and O2: order=1.716___ between P1 and H3: order=0.935___

## 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 1.9999 electrons
__has 24.00% P 1 character in a p-pi orbital ( 96.80% p 3.20% d)
__has 76.00% O 2 character in a p-pi orbital ( 99.86% p 0.14% d)

2. A bonding orbital for P1-O2 with 1.9966 electrons
__has 23.72% P 1 character in a s0.76 p3 d0.06 hybrid
__has 76.28% O 2 character in a sp2.04 hybrid

3. A bonding orbital for P1-H3 with 1.9898 electrons
__has 41.54% P 1 character in a s0.36 p3 d0.06 hybrid
__has 58.46% H 3 character in a s orbital

10. A lone pair orbital for P1 with 1.9976 electrons

11. A lone pair orbital for O2 with 1.9941 electrons

12. A lone pair orbital for O2 with 1.9333 electrons

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

#### 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, 3, for P1-H3 with the second antibonding acceptor orbital, 60, for P1-O2 is 21.7 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O2 with the antibonding acceptor orbital, 61, for P1-H3 is 82.2 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.

16 ----- 4.109

15 ----- 0.728

14 ----- -0.506

13 ----- -4.531

12 -^-v- -6.279

11 -^-v- -9.080

10 -^-v- -9.528

9 -^-v- -10.34

8 -^-v- -14.55

7 -^-v- -24.85

6 -^-v- -124.8

5 -^-v- -124.9

4 -^-v- -125.1

3 -^-v- -172.5

2 -^-v- -507.0

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 = -417.2150464424 Hartrees