H3PO2, Hypophosphorous acid

O3
|
H5 - P1H6
/ \ /
H4O2
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= 0.748
O2 charge=-0.646
O3 charge=-0.586
H4 charge= 0.036
H5 charge=-0.018
H6 charge= 0.466
with a dipole moment of 2.79841 Debye

Bond Lengths:

between P1 and O2: distance=1.649 ang___ between P1 and O3: distance=1.506 ang___
between P1 and H4: distance=1.434 ang___ between P1 and H5: distance=1.439 ang___
between O2 and O3: distance=2.697 ang___ between O2 and H6: distance=0.979 ang___

Bond Angles:

for O3-P1-O2: angle=117.4 deg___ for H4-P1-O2: angle=97.01 deg___
for H5-P1-O2: angle=103.2 deg___ for H6-O2-P1: angle=111.9 deg___

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Bond Orders (Mulliken):

between P1 and O2: order=0.882___ between P1 and O3: order=1.670___
between P1 and H4: order=0.924___ between P1 and H5: order=0.913___
between O2 and O3: order=-0.051___ between O2 and H6: order=0.834___

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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 P1-O2 with 1.9890 electrons
__has 22.39% P 1 character in a s0.86 p3 d0.09 hybrid
__has 77.61% O 2 character in a sp2.45 hybrid

2. A bonding orbital for P1-O3 with 1.9909 electrons
__has 27.79% P 1 character in a sp2.11 hybrid
__has 72.21% O 3 character in a sp2.15 hybrid

3. A bonding orbital for P1-H4 with 1.9725 electrons
__has 46.04% P 1 character in a s0.95 p3 d0.07 hybrid
__has 53.96% H 4 character in a s orbital

4. A bonding orbital for P1-H5 with 1.9723 electrons
__has 45.43% P 1 character in a s0.94 p3 d0.07 hybrid
__has 54.57% H 5 character in a s orbital

5. A bonding orbital for O2-H6 with 1.9907 electrons
__has 75.42% O 2 character in a s0.92 p3 hybrid
__has 24.58% H 6 character in a s orbital

13. A lone pair orbital for O2 with 1.9786 electrons
__made from a sp1.14 hybrid

14. A lone pair orbital for O2 with 1.9541 electrons
__made from a p3 hybrid

15. A lone pair orbital for O3 with 1.9857 electrons
__made from a sp0.46 hybrid

16. A lone pair orbital for O3 with 1.8632 electrons
__made from a p3 hybrid

17. A lone pair orbital for O3 with 1.8211 electrons
__made from a p3 hybrid

93. A antibonding orbital for P1-O2 with 0.1300 electrons
__has 77.61% P 1 character in a s0.86 p3 d0.09 hybrid
__has 22.39% O 2 character in a sp2.45 hybrid

96. A antibonding orbital for P1-H5 with 0.1022 electrons
__has 54.57% P 1 character in a s0.94 p3 d0.07 hybrid
__has 45.43% H 5 character in a s orbital

-With core pairs on: P 1 P 1 P 1 P 1 P 1 O 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, 3, for P1-H4 with the antibonding acceptor orbital, 93, for P1-O2 is 28.2 kJ/mol.

The interaction of bonding donor orbital, 3, for P1-H4 with the antibonding acceptor orbital, 96, for P1-H5 is 21.2 kJ/mol.

The interaction of bonding donor orbital, 4, for P1-H5 with the antibonding acceptor orbital, 93, for P1-O2 is 35.5 kJ/mol.

The interaction of bonding donor orbital, 4, for P1-H5 with the antibonding acceptor orbital, 94, for P1-O3 is 20.3 kJ/mol.

The interaction of bonding donor orbital, 4, for P1-H5 with the antibonding acceptor orbital, 95, for P1-H4 is 21.1 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 94, for P1-O3 is 28.8 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 96, for P1-H5 is 38.5 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 95, for P1-H4 is 75.6 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 96, for P1-H5 is 107. kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 93, for P1-O2 is 164. kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 95, for P1-H4 is 46.1 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 ----- 1.433

20 ----- 0.655


19 ----- -0.127

18 ----- -0.771


17 -^-v- -6.984

16 -^-v- -7.441


15 -^-v- -8.499

14 -^-v- -9.397


13 -^-v- -10.84

12 -^-v- -11.59


11 -^-v- -12.99


10 -^-v- -16.49


9 -^-v- -24.05


8 -^-v- -26.44


7 -^-v- -125.6
6 -^-v- -125.6

5 -^-v- -125.7


4 -^-v- -173.2


3 -^-v- -505.8


2 -^-v- -507.7


1 -^-v- -2070.

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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 = -493.7332040391 Hartrees

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