## HOPH3+, Hydroxylphosphonium ion

 H3 O6 \ / O1 - P2 | \ H5 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

O1 charge=
P2 charge=
H3 charge=
H4 charge=
H5 charge=
O6 charge=
with a dipole moment of 0 Debye

## Bond Lengths:

between O1 and P2: distance=1.676 ang___ between O1 and H3: distance=0.959 ang___
between P2 and H4: distance=1.447 ang___ between P2 and H5: distance=1.447 ang___
between P2 and O6: distance=1.496 ang___

## Bond Angles:

for H3-O1-P2: angle=113.3 deg___ for H4-P2-O1: angle=100.9 deg___
for H5-P2-O1: angle=100.7 deg___ for O6-P2-O1: angle=114.9 deg___

## Bond Orders (Mulliken):

between O1 and P2: order=0.845___ between O1 and H3: order=0.833___
between P2 and H4: order=0.914___ between P2 and H5: order=0.915___
between P2 and O6: order=1.663___

## 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 O1-P2 with 1.9887 electrons
__has 77.52% O 1 character in a sp2.52 hybrid
__has 22.48% P 2 character in a s0.85 p3 d0.09 hybrid

2. A bonding orbital for O1-H3 with 1.9923 electrons
__has 75.61% O 1 character in a sp2.83 hybrid
__has 24.39% H 3 character in a s orbital

3. A bonding orbital for P2-H4 with 1.9721 electrons
__has 46.08% P 2 character in a s0.95 p3 d0.07 hybrid
__has 53.92% H 4 character in a s orbital

4. A bonding orbital for P2-H5 with 1.9722 electrons
__has 46.11% P 2 character in a s0.96 p3 d0.07 hybrid
__has 53.89% H 5 character in a s orbital

5. A bonding orbital for P2-O6 with 1.9905 electrons
__has 27.35% P 2 character in a sp2.13 hybrid
__has 72.65% O 6 character in a sp2.05 hybrid

13. A lone pair orbital for O1 with 1.9786 electrons

14. A lone pair orbital for O1 with 1.9620 electrons
__made from a p-pi orbital ( 99.95% p)

15. A lone pair orbital for O6 with 1.9854 electrons

16. A lone pair orbital for O6 with 1.8602 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

17. A lone pair orbital for O6 with 1.8235 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)

93. A antibonding orbital for O1-P2 with 0.1311 electrons
__has 22.48% O 1 character in a sp2.52 hybrid
__has 77.52% P 2 character in a s0.85 p3 d0.09 hybrid

95. A antibonding orbital for P2-H4 with 0.1018 electrons
__has 53.92% P 2 character in a s0.95 p3 d0.07 hybrid
__has 46.08% H 4 character in a s orbital

96. A antibonding orbital for P2-H5 with 0.1014 electrons
__has 53.89% P 2 character in a s0.96 p3 d0.07 hybrid
__has 46.11% H 5 character in a s orbital

-With core pairs on: O 1 P 2 P 2 P 2 P 2 P 2 O 6 -

#### 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 P2-H4 with the antibonding acceptor orbital, 93, for O1-P2 is 31.6 kJ/mol.

The interaction of bonding donor orbital, 3, for P2-H4 with the antibonding acceptor orbital, 96, for P2-H5 is 23.6 kJ/mol.

The interaction of bonding donor orbital, 4, for P2-H5 with the antibonding acceptor orbital, 93, for O1-P2 is 31.1 kJ/mol.

The interaction of bonding donor orbital, 4, for P2-H5 with the antibonding acceptor orbital, 95, for P2-H4 is 23.5 kJ/mol.

The interaction of lone pair donor orbital, 13, for O1 with the antibonding acceptor orbital, 97, for P2-O6 is 22.5 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O1 with the antibonding acceptor orbital, 95, for P2-H4 is 29.1 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O1 with the antibonding acceptor orbital, 96, for P2-H5 is 26.6 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O6 with the antibonding acceptor orbital, 95, for P2-H4 is 97.5 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O6 with the antibonding acceptor orbital, 96, for P2-H5 is 96.0 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O6 with the antibonding acceptor orbital, 93, for O1-P2 is 177. kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O6 with the antibonding acceptor orbital, 95, for P2-H4 is 23.8 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O6 with the antibonding acceptor orbital, 96, for P2-H5 is 25.4 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.

4 ----- 25.4 3 ----- 25.4 2 ----- 25.4 1 ----- 25.4

## 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 = -493.6861933043 Hartrees