## PH2O-, Hydroxylphosphine anion

 H3 | P1 - H2 / O4
The ion charge is -1.

## Atomic Charges and Dipole Moment

P1 charge=-0.402
H2 charge=-0.013
H3 charge=-0.013
O4 charge=-0.570
with a dipole moment of 2.04397 Debye

## Bond Lengths:

between P1 and H2: distance=1.517 ang___ between P1 and H3: distance=1.516 ang___
between P1 and O4: distance=1.581 ang___

## Bond Angles:

for H3-P1-H2: angle=85.35 deg___ for O4-P1-H2: angle=108.3 deg___

## Bond Orders (Mulliken):

between P1 and H2: order=0.901___ between P1 and H3: order=0.901___
between P1 and O4: order=1.099___

## 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 1.9881 electrons
__has 40.63% P 1 character in a s0.40 p3 d0.05 hybrid
__has 59.37% H 2 character in a s orbital

2. A bonding orbital for P1-H3 with 1.9881 electrons
__has 40.64% P 1 character in a s0.40 p3 d0.05 hybrid
__has 59.36% H 3 character in a s orbital

3. A bonding orbital for P1-O4 with 1.9948 electrons
__has 26.80% P 1 character in a s0.89 p3 d0.05 hybrid
__has 73.20% O 4 character in a sp2.23 hybrid

10. A lone pair orbital for P1 with 1.9913 electrons

11. A lone pair orbital for O4 with 1.9921 electrons

12. A lone pair orbital for O4 with 1.9314 electrons
__made from a s0.07 p3 hybrid

13. A lone pair orbital for O4 with 1.8771 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

-With core pairs on: P 1 P 1 P 1 P 1 P 1 O 4 -

#### 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 O4 with the antibonding acceptor orbital, 65, for P1-H2 is 43.6 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O4 with the antibonding acceptor orbital, 66, for P1-H3 is 43.8 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for O4 with the antibonding acceptor orbital, 65, for P1-H2 is 74.3 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for O4 with the antibonding acceptor orbital, 66, for P1-H3 is 74.0 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.

17 ----- 9.707

16 ----- 7.383

15 ----- 6.310
14 ----- 5.696

13 -^-v- 1.591

12 -^-v- 0.474

11 -^-v- -1.190

10 -^-v- -2.618

9 -^-v- -3.051

8 -^-v- -7.918

7 -^-v- -16.12

6 -^-v- -116.8

5 -^-v- -117.0
4 -^-v- -117.1

3 -^-v- -164.5

2 -^-v- -498.1

1 -^-v- -2062.

## 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 = -417.8641811035 Hartrees