H3PO3, (HO)2PH->O, Phosphorous acid

O3 - H4
|
H7 - O1 - P2
| \\
H6O5
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=-0.594
P2 charge= 0.828
O3 charge=-0.614
H4 charge= 0.448
O5 charge=-0.596
H6 charge= 0.066
H7 charge= 0.462
with a dipole moment of 1.79430 Debye

Bond Lengths:

between O1 and P2: distance=1.629 ang___ between O1 and O5: distance=2.689 ang___
between O1 and H6: distance=2.294 ang___ between O1 and H7: distance=0.980 ang___
between P2 and O3: distance=1.642 ang___ between P2 and O5: distance=1.501 ang___
between P2 and H6: distance=1.422 ang___ between O3 and H4: distance=0.978 ang___
between O3 and O5: distance=2.631 ang___

Bond Angles:

for O3-P2-O1: angle=103.1 deg___ for H4-O3-P2: angle=110.4 deg___
for O5-P2-O1: angle=118.4 deg___ for H6-P2-O1: angle=97.24 deg___
for H7-O1-P2: angle=113.7 deg___

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Bond Orders (Mulliken):

between O1 and P2: order=0.979___ between O1 and O5: order=-0.065___
between O1 and H6: order=-0.052___ between O1 and H7: order=0.827___
between P2 and O3: order=0.997___ between P2 and O5: order=1.762___
between P2 and H6: order=1.005___ between O3 and H4: order=0.823___
between O3 and O5: order=-0.057___

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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 1.9871 electrons
__has 77.77% O 1 character in a sp2.42 hybrid
__has 22.23% P 2 character in a s0.90 p3 d0.09 hybrid

2. A bonding orbital for O1-H7 with 1.9904 electrons
__has 75.66% O 1 character in a s0.96 p3 hybrid
__has 24.34% H 7 character in a s orbital

3. A bonding orbital for P2-O3 with 1.9865 electrons
__has 22.20% P 2 character in a s0.87 p3 d0.10 hybrid
__has 77.80% O 3 character in a sp2.52 hybrid

4. A bonding orbital for P2-O5 with 1.9885 electrons
__has 27.24% P 2 character in a sp2.16 hybrid
__has 72.76% O 5 character in a sp2.18 hybrid

5. A bonding orbital for P2-H6 with 1.9663 electrons
__has 45.18% P 2 character in a sp2.93 d0.09 hybrid
__has 54.82% H 6 character in a s orbital

6. A bonding orbital for O3-H4 with 1.9901 electrons
__has 75.75% O 3 character in a s0.95 p3 hybrid
__has 24.25% H 4 character in a s orbital

15. A lone pair orbital for O1 with 1.9756 electrons
__made from a sp1.14 hybrid

16. A lone pair orbital for O1 with 1.9453 electrons
__made from a p3 hybrid

17. A lone pair orbital for O3 with 1.9790 electrons
__made from a sp1.10 hybrid

18. A lone pair orbital for O3 with 1.9494 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

19. A lone pair orbital for O5 with 1.9834 electrons
__made from a sp0.45 hybrid

20. A lone pair orbital for O5 with 1.8467 electrons
__made from a p3 hybrid

21. A lone pair orbital for O5 with 1.8357 electrons
__made from a p3 hybrid

116. A antibonding orbital for O1-P2 with 0.1357 electrons
__has 22.23% O 1 character in a sp2.42 hybrid
__has 77.77% P 2 character in a s0.90 p3 d0.09 hybrid

118. A antibonding orbital for P2-O3 with 0.1357 electrons
__has 77.80% P 2 character in a s0.87 p3 d0.10 hybrid
__has 22.20% O 3 character in a sp2.52 hybrid

120. A antibonding orbital for P2-H6 with 0.1019 electrons
__has 54.82% P 2 character in a sp2.93 d0.09 hybrid
__has 45.18% H 6 character in a s orbital

-With core pairs on: O 1 P 2 P 2 P 2 P 2 P 2 O 3 O 5 -

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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, 5, for P2-H6 with the antibonding acceptor orbital, 116, for O1-P2 is 28.2 kJ/mol.

The interaction of bonding donor orbital, 5, for P2-H6 with the antibonding acceptor orbital, 118, for P2-O3 is 29.9 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O1 with the antibonding acceptor orbital, 118, for P2-O3 is 55.1 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O1 with the antibonding acceptor orbital, 119, for P2-O5 is 31.4 kJ/mol.

The interaction of lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 119, for P2-O5 is 22.2 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 116, for O1-P2 is 37.7 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 120, for P2-H6 is 33.5 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O5 with the antibonding acceptor orbital, 118, for P2-O3 is 138. kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O5 with the antibonding acceptor orbital, 120, for P2-H6 is 72.1 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for O5 with the antibonding acceptor orbital, 116, for O1-P2 is 157. kJ/mol.

The interaction of the third lone pair donor orbital, 21, for O5 with the antibonding acceptor orbital, 118, for P2-O3 is 20.0 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for O5 with the antibonding acceptor orbital, 120, for P2-H6 is 40.9 kJ/mol.

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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 ----- 1.577

24 ----- 0.547

23 ----- 0.006

22 ----- -0.371


21 -^-v- -7.415

20 -^-v- -7.527


19 -^-v- -8.566

18 -^-v- -9.209

17 -^-v- -9.466


16 -^-v- -10.57


15 -^-v- -11.62

14 -^-v- -12.32


13 -^-v- -14.12


12 -^-v- -16.77


11 -^-v- -24.13


10 -^-v- -25.97


9 -^-v- -27.14


8 -^-v- -126.1
7 -^-v- -126.2
6 -^-v- -126.3


5 -^-v- -173.8


4 -^-v- -505.9


3 -^-v- -507.8
2 -^-v- -507.8


1 -^-v- -2071.

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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 = -569.0356429584 Hartrees

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