HOPH2, Hydroxylphosphine

O1 - P2
| \
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=-0.542
P2 charge=-0.177
H3 charge= 0.447
H4 charge= 0.129
H5 charge= 0.144
with a dipole moment of 0.79587 Debye

Bond Lengths:

between O1 and P2: distance=1.707 ang___ between O1 and H3: distance=0.975 ang___
between P2 and H4: distance=1.448 ang___ between P2 and H5: distance=1.444 ang___

Bond Angles:

for H3-O1-P2: angle=108.6 deg___ for H4-P2-O1: angle=98.61 deg___
for H5-P2-O1: angle=96.92 deg___

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Bond Orders (Mulliken):

between O1 and P2: order=0.707___ between O1 and H3: order=0.862___
between P2 and H4: order=0.978___ between P2 and H5: order=0.983___

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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 1.9957 electrons
__has 77.65% O 1 character in a sp2.72 hybrid
__has 22.35% P 2 character in a s0.47 p3 d0.07 hybrid

2. A bonding orbital for O1-H3 with 1.9929 electrons
__has 74.12% O 1 character in a s0.86 p3 hybrid
__has 25.88% H 3 character in a s orbital

3. A bonding orbital for P2-H4 with 1.9884 electrons
__has 45.88% P 2 character in a s0.51 p3 hybrid
__has 54.12% H 4 character in a s orbital

4. A bonding orbital for P2-H5 with 1.9879 electrons
__has 46.11% P 2 character in a s0.53 p3 hybrid
__has 53.89% H 5 character in a s orbital

11. A lone pair orbital for O1 with 1.9937 electrons
__made from a sp0.97 hybrid

12. A lone pair orbital for O1 with 1.9646 electrons
__made from a p3 hybrid

13. A lone pair orbital for P2 with 1.9971 electrons
__made from a sp0.72 hybrid

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

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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 the second lone pair donor orbital, 12, for O1 with the antibonding acceptor orbital, 72, for P2-H4 is 26.6 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.

17 ----- 1.772
16 ----- 1.751

15 ----- 0.241

14 ----- -1.414

13 -^-v- -6.242

12 -^-v- -7.264

11 -^-v- -9.895

10 -^-v- -10.04

9 -^-v- -11.87

8 -^-v- -15.94

7 -^-v- -25.17

6 -^-v- -123.6

5 -^-v- -123.7
4 -^-v- -123.8

3 -^-v- -171.3

2 -^-v- -506.8

1 -^-v- -2068.

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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 = -418.4439388170 Hartrees

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