HPO2, O=PH->O

 O3 \\ P1 - H2 // O4
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= 0.977
H2 charge= 0.019
O3 charge=-0.498
O4 charge=-0.498
with a dipole moment of 2.85436 Debye

Bond Lengths:

between P1 and H2: distance=1.433 ang___ between P1 and O3: distance=1.492 ang___
between P1 and O4: distance=1.492 ang___ between O3 and O4: distance=2.756 ang___

Bond Angles:

for O3-P1-H2: angle=112.5 deg___ for O4-P1-H2: angle=112.5 deg___

Bond Orders (Mulliken):

between P1 and H2: order=0.981___ between P1 and O3: order=1.860___
between P1 and O4: order=1.860___ between O3 and O4: order=-0.193___

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-H2 with 1.9672 electrons
__has 46.58% P 1 character in a sp2.18 d0.07 hybrid
__has 53.42% H 2 character in a s orbital

2. A bonding orbital for P1-O3 with 1.9897 electrons
__has 27.13% P 1 character in a sp1.81 hybrid
__has 72.87% O 3 character in a sp2.39 hybrid

3. A bonding orbital for P1-O4 with 1.9897 electrons
__has 27.13% P 1 character in a sp1.81 hybrid
__has 72.87% O 4 character in a sp2.39 hybrid

4. A bonding orbital for P1-O4 with 1.9990 electrons
__has 17.11% P 1 character in a p-pi orbital ( 94.77% p 5.23% d)
__has 82.89% O 4 character in a p-pi orbital ( 99.86% p 0.14% d)

12. A lone pair orbital for O3 with 1.9829 electrons

13. A lone pair orbital for O3 with 1.8752 electrons

14. A lone pair orbital for O3 with 1.6977 electrons
__made from a p-pi orbital ( 99.86% p 0.14% d)

15. A lone pair orbital for O4 with 1.9829 electrons

16. A lone pair orbital for O4 with 1.8753 electrons

85. A antibonding orbital for P1-O4 with 0.2380 electrons
__has 82.89% P 1 character in a p-pi orbital ( 94.77% p 5.23% d)
__has 17.11% O 4 character in a p-pi orbital ( 99.86% p 0.14% d)

-With core pairs on: P 1 P 1 P 1 P 1 P 1 O 3 O 4 -

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, 1, for P1-H2 with the antibonding acceptor orbital, 83, for P1-O3 is 37.7 kJ/mol.

The interaction of bonding donor orbital, 1, for P1-H2 with the antibonding acceptor orbital, 84, for P1-O4 is 37.7 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O3 with the antibonding acceptor orbital, 82, for P1-H2 is 77.1 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O3 with the antibonding acceptor orbital, 84, for P1-O4 is 93.3 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for O3 with the second antibonding acceptor orbital, 85, for P1-O4 is 346. kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O4 with the antibonding acceptor orbital, 82, for P1-H2 is 77.1 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O4 with the antibonding acceptor orbital, 83, for P1-O3 is 93.3 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.

20 ----- 1.733

19 ----- 1.229

18 ----- -2.416

17 ----- -3.588

16 -^-v- -8.444

15 -^-v- -8.568

14 -^-v- -8.823

13 -^-v- -10.83
12 -^-v- -10.86

11 -^-v- -11.76

10 -^-v- -15.14

9 -^-v- -25.00

8 -^-v- -26.31

7 -^-v- -126.3
6 -^-v- -126.3

5 -^-v- -126.6

4 -^-v- -174.0

3 -^-v- -507.5 2 -^-v- -507.5

1 -^-v- -2071.

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 = -492.5150779560 Hartrees