(HO)2PH, Dihydroxylphosphine

H4
|
H6O3
\ /
O1 - P2
|
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

O1 charge=-0.504
P2 charge= 0.066
O3 charge=-0.566
H4 charge= 0.455
H5 charge= 0.124
H6 charge= 0.424
with a dipole moment of 0.93731 Debye

Bond Lengths:

between O1 and P2: distance=1.679 ang___ between O1 and H6: distance=0.979 ang___
between P2 and O3: distance=1.699 ang___ between P2 and H5: distance=1.452 ang___
between O3 and H4: distance=0.976 ang___

Bond Angles:

for O3-P2-O1: angle=103.6 deg___ for H4-O3-P2: angle=110.1 deg___
for H5-P2-O1: angle=98.85 deg___ for H6-O1-P2: angle=113.8 deg___

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Bond Orders (Mulliken):

between O1 and P2: order=0.756___ between O1 and H6: order=0.851___
between P2 and O3: order=0.772___ between P2 and H5: order=0.998___
between O3 and H4: order=0.857___

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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.

Hybridization in the Best Lewis Structure

1. A bonding orbital for O1-P2 with 1.9908 electrons
__has 79.01% O 1 character in a sp2.42 hybrid
__has 20.99% P 2 character in a s0.50 p3 d0.08 hybrid

2. A bonding orbital for O1-H6 with 1.9953 electrons
__has 74.74% O 1 character in a s0.93 p3 hybrid
__has 25.26% H 6 character in a s orbital

3. A bonding orbital for P2-O3 with 1.9917 electrons
__has 21.06% P 2 character in a s0.44 p3 d0.08 hybrid
__has 78.94% O 3 character in a sp2.77 hybrid

4. A bonding orbital for P2-H5 with 1.9768 electrons
__has 43.02% P 2 character in a s0.48 p3 d0.06 hybrid
__has 56.98% H 5 character in a s orbital

5. A bonding orbital for O3-H4 with 1.9931 electrons
__has 74.40% O 3 character in a s0.90 p3 hybrid
__has 25.60% H 4 character in a s orbital

13. A lone pair orbital for O1 with 1.9875 electrons
__made from a sp1.17 hybrid

14. A lone pair orbital for O1 with 1.9482 electrons
__made from a p3 hybrid

15. A lone pair orbital for P2 with 1.9907 electrons
__made from a sp0.62 hybrid

16. A lone pair orbital for O3 with 1.9921 electrons
__made from a sp1.00 hybrid

17. A lone pair orbital for O3 with 1.9519 electrons
__made from a p3 hybrid

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

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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, 4, for P2-H5 with the antibonding acceptor orbital, 93, for O1-P2 is 28.9 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O1 with the antibonding acceptor orbital, 95, for P2-O3 is 50.1 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 93, for O1-P2 is 57.9 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.

21 ----- 1.762

20 ----- 1.558


19 ----- -0.766

18 ----- -0.940


17 -^-v- -6.254


16 -^-v- -7.732

15 -^-v- -8.002


14 -^-v- -9.706

13 -^-v- -10.30

12 -^-v- -11.23


11 -^-v- -13.49


10 -^-v- -16.01


9 -^-v- -24.97

8 -^-v- -25.82


7 -^-v- -124.3

6 -^-v- -124.5

5 -^-v- -124.6


4 -^-v- -172.0


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


1 -^-v- -2069.

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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 = -493.7325139250 Hartrees

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