## P(OH)3, Phosphorus trihydroxide

 H3 / O6 - P1 - O2 | | H7 O4 - H5
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= 0.200
O2 charge=-0.470
H3 charge= 0.417
O4 charge=-0.498
H5 charge= 0.430
O6 charge=-0.523
H7 charge= 0.443
with a dipole moment of 0.49166 Debye

## Bond Lengths:

between P1 and O2: distance=1.678 ang___ between P1 and O4: distance=1.680 ang___
between P1 and O6: distance=1.668 ang___ between O2 and H3: distance=0.976 ang___
between O2 and O4: distance=2.414 ang___ between O4 and H5: distance=0.976 ang___
between O4 and O6: distance=2.590 ang___ between O6 and H7: distance=0.983 ang___

## Bond Angles:

for H3-O2-P1: angle=110.7 deg___ for O4-P1-O2: angle=91.91 deg___
for H5-O4-P1: angle=110.5 deg___ for O6-P1-O2: angle=101.4 deg___
for H7-O6-P1: angle=112.3 deg___

## Bond Orders (Mulliken):

between P1 and O2: order=0.880___ between P1 and O4: order=0.861___
between P1 and O6: order=0.781___ between O2 and H3: order=0.841___
between O2 and O4: order=-0.052___ between O4 and H5: order=0.840___
between O4 and O6: order=0.059___ between O6 and H7: order=0.838___

## 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 1.9895 electrons
__has 21.03% P 1 character in a s0.45 p3 d0.09 hybrid
__has 78.97% O 2 character in a sp2.88 hybrid

2. A bonding orbital for P1-O4 with 1.9890 electrons
__has 21.03% P 1 character in a s0.46 p3 d0.09 hybrid
__has 78.97% O 4 character in a sp2.92 hybrid

3. A bonding orbital for P1-O6 with 1.9888 electrons
__has 20.42% P 1 character in a s0.48 p3 d0.09 hybrid
__has 79.58% O 6 character in a sp2.49 hybrid

4. A bonding orbital for O2-H3 with 1.9906 electrons
__has 74.56% O 2 character in a s0.90 p3 hybrid
__has 25.44% H 3 character in a s orbital

5. A bonding orbital for O4-H5 with 1.9899 electrons
__has 74.37% O 4 character in a s0.89 p3 hybrid
__has 25.63% H 5 character in a s orbital

6. A bonding orbital for O6-H7 with 1.9937 electrons
__has 75.16% O 6 character in a s0.94 p3 hybrid
__has 24.84% H 7 character in a s orbital

15. A lone pair orbital for P1 with 1.9907 electrons

16. A lone pair orbital for O2 with 1.9867 electrons

17. A lone pair orbital for O2 with 1.9555 electrons

18. A lone pair orbital for O4 with 1.9853 electrons

19. A lone pair orbital for O4 with 1.9594 electrons
__made from a s0.05 p3 hybrid

20. A lone pair orbital for O6 with 1.9837 electrons

21. A lone pair orbital for O6 with 1.9457 electrons
__made from a p-pi orbital ( 99.95% p)

-With core pairs on: P 1 P 1 P 1 P 1 P 1 O 2 O 4 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 the second lone pair donor orbital, 17, for O2 with the antibonding acceptor orbital, 118, for P1-O6 is 48.9 kJ/mol.

The interaction of lone pair donor orbital, 18, for O4 with the antibonding acceptor orbital, 116, for P1-O2 is 20.6 kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O4 with the antibonding acceptor orbital, 118, for P1-O6 is 52.5 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O6 with the antibonding acceptor orbital, 116, for P1-O2 is 34.9 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O6 with the antibonding acceptor orbital, 117, for P1-O4 is 39.3 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.

25 ----- 1.700

24 ----- 0.389

23 ----- -0.243

22 ----- -0.847

21 -^-v- -6.485

20 -^-v- -7.389

19 -^-v- -8.148

18 -^-v- -8.673

17 -^-v- -9.941

16 -^-v- -10.25

15 -^-v- -10.85

14 -^-v- -12.45

13 -^-v- -13.91

12 -^-v- -16.13

11 -^-v- -24.99
10 -^-v- -25.09

9 -^-v- -26.47

8 -^-v- -125.0

7 -^-v- -125.2
6 -^-v- -125.3

5 -^-v- -172.7

4 -^-v- -507.0
3 -^-v- -507.1
2 -^-v- -507.1

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 = -569.0298848716 Hartrees

Note: The more symmetrical C3 conformer is 0.00445 H higher in energy.