## PH3+ molecular cation

 H3 \ P1 - H2 / H4
The ion charge is 1. The multiplicity is 2.

## Atomic Charges and Dipole Moment

P1 charge= 0.471
H2 charge= 0.176
H3 charge= 0.176
H4 charge= 0.176
with a dipole moment of 0.46815 Debye

## Bond Lengths:

between P1 and H2: distance=1.425 ang___ between P1 and H3: distance=1.425 ang___
between P1 and H4: distance=1.425 ang___

## Bond Angles:

for H3-P1-H2: angle=113.7 deg___ for H4-P1-H2: angle=113.7 deg___

## Bond Orders (Mulliken):

between P1 and H2: order=0.926___ between P1 and H3: order=0.926___
between P1 and H4: order=0.926___

## 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. 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 P1-H2 with 0.9948 electrons
__has 54.60% P 1 character in a s0.90 p3 hybrid
__has 45.40% H 2 character in a s orbital

2. A bonding orbital for P1-H3 with 0.9948 electrons
__has 54.60% P 1 character in a s0.90 p3 hybrid
__has 45.40% H 3 character in a s orbital

3. A bonding orbital for P1-H4 with 0.9948 electrons
__has 54.60% P 1 character in a s0.90 p3 hybrid
__has 45.40% H 4 character in a s orbital

9. A lone pair orbital for P1 with 0.9997 electrons

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

#### Up Electrons

1. A bonding orbital for P1-H2 with 0.9924 electrons
__has 52.73% P 1 character in a sp2.04 hybrid
__has 47.27% H 2 character in a s orbital

2. A bonding orbital for P1-H3 with 0.9924 electrons
__has 52.73% P 1 character in a sp2.04 hybrid
__has 47.27% H 3 character in a s orbital

3. A bonding orbital for P1-H4 with 0.9924 electrons
__has 52.72% P 1 character in a sp2.04 hybrid
__has 47.28% H 4 character in a s orbital

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

#### 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.

## 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.

13 ----- -2.043

12 ----- -6.873 11 ----- -6.874

10 ----- -7.330

9 -^--- -14.46

8 -^-v- -18.15 7 -^-v- -18.15

6 -^-v- -24.50

5 -^-v- -132.3 4 -^-v- -132.4
3 -^-v- -132.4

2 -^-v- -180.0

1 -^-v- -2077.

## 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 = -342.8166093835 Hartrees