H2O...HPO2 complex

H3O7
| ||
O1P2
| || \
H4O5H6
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=-0.713
P2 charge= 0.924
H3 charge= 0.434
H4 charge= 0.434
O5 charge=-0.557
H6 charge= 0.034
O7 charge=-0.558
with a dipole moment of 3.43332 Debye

Bond Lengths:

between O1 and P2: distance=2.331 ang___ between O1 and H3: distance=0.980 ang___
between O1 and H4: distance=0.980 ang___ between P2 and O5: distance=1.499 ang___
between P2 and H6: distance=1.430 ang___ between P2 and O7: distance=1.499 ang___
between O5 and O7: distance=2.742 ang___

Bond Angles:

for H3-O1-P2: angle=99.38 deg___ for H4-O1-P2: angle=100.4 deg___
for O5-P2-O1: angle=96.66 deg___ for H6-P2-O1: angle=89.99 deg___
for O7-P2-O1: angle=95.57 deg___

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Bond Orders (Mulliken):

between O1 and P2: order=0.104___ between O1 and H3: order=0.856___
between O1 and H4: order=0.856___ between P2 and O5: order=1.796___
between P2 and H6: order=0.986___ between P2 and O7: order=1.792___
between O5 and O7: order=-0.200___

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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-H3 with 1.9991 electrons
__has 75.55% O 1 character in a s0.94 p3 hybrid
__has 24.45% H 3 character in a s orbital

2. A bonding orbital for O1-H4 with 1.9991 electrons
__has 75.51% O 1 character in a s0.94 p3 hybrid
__has 24.49% H 4 character in a s orbital

3. A bonding orbital for P2-O5 with 1.9891 electrons
__has 26.54% P 2 character in a sp1.82 d0.05 hybrid
__has 73.46% O 5 character in a sp2.34 hybrid

4. A bonding orbital for P2-O5 with 1.9300 electrons
__has 9.73% P 2 character in a p3 d2.99 hybrid
__has 90.27% O 5 character in a p3 hybrid

5. A bonding orbital for P2-H6 with 1.9687 electrons
__has 46.50% P 2 character in a sp2.22 d0.07 hybrid
__has 53.50% H 6 character in a s orbital

6. A bonding orbital for P2-O7 with 1.9886 electrons
__has 26.49% P 2 character in a sp1.82 d0.05 hybrid
__has 73.51% O 7 character in a sp2.36 hybrid

7. A bonding orbital for P2-O7 with 1.9301 electrons
__has 9.67% P 2 character in a p3 d3.01 hybrid
__has 90.33% O 7 character in a p3 hybrid

16. A lone pair orbital for O1 with 1.9973 electrons
__made from a sp1.70 hybrid

17. A lone pair orbital for O1 with 1.9220 electrons
__made from a s0.53 p3 hybrid

18. A lone pair orbital for O5 with 1.9815 electrons
__made from a sp0.45 hybrid

19. A lone pair orbital for O5 with 1.8733 electrons
__made from a p3 hybrid

20. A lone pair orbital for O7 with 1.9815 electrons
__made from a sp0.45 hybrid

21. A lone pair orbital for O7 with 1.8731 electrons
__made from a p3 hybrid

-With core pairs on: O 1 P 2 P 2 P 2 P 2 P 2 O 5 O 7 -

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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, 1, for O1-H3 with the second antibonding acceptor orbital, 118, for P2-O5 is 2.59 kJ/mol.

The interaction of bonding donor orbital, 2, for O1-H4 with the second antibonding acceptor orbital, 121, for P2-O7 is 2.42 kJ/mol.

The interaction of lone pair donor orbital, 16, for O1 with the second antibonding acceptor orbital, 118, for P2-O5 is 2.59 kJ/mol.

The interaction of lone pair donor orbital, 16, for O1 with the second antibonding acceptor orbital, 121, for P2-O7 is 2.55 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O1 with the antibonding acceptor orbital, 117, for P2-O5 is 13.8 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O1 with the second antibonding acceptor orbital, 118, for P2-O5 is 43.8 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O1 with the antibonding acceptor orbital, 119, for P2-H6 is 8.95 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O1 with the antibonding acceptor orbital, 120, for P2-O7 is 15.1 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O1 with the second antibonding acceptor orbital, 121, for P2-O7 is 42.8 kJ/mol.

The interaction of the second bonding donor orbital, 4, for P2-O5 with the second antibonding acceptor orbital, 121, for P2-O7 is 205. kJ/mol.

The interaction of bonding donor orbital, 5, for P2-H6 with the antibonding acceptor orbital, 117, for P2-O5 is 38.0 kJ/mol.

The interaction of bonding donor orbital, 5, for P2-H6 with the antibonding acceptor orbital, 120, for P2-O7 is 37.8 kJ/mol.

The interaction of the second bonding donor orbital, 7, for P2-O7 with the second antibonding acceptor orbital, 118, for P2-O5 is 203. kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O5 with the antibonding acceptor orbital, 119, for P2-H6 is 81.0 kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O5 with the antibonding acceptor orbital, 120, for P2-O7 is 92.8 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O7 with the antibonding acceptor orbital, 117, for P2-O5 is 93.0 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O7 with the antibonding acceptor orbital, 119, for P2-H6 is 81.0 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 ----- 1.388


24 ----- -0.200


23 ----- -1.326

22 ----- -2.228


21 -^-v- -7.615

20 -^-v- -7.789

19 -^-v- -7.985

18 -^-v- -8.652


17 -^-v- -10.06

16 -^-v- -10.50

15 -^-v- -11.14

14 -^-v- -11.61


13 -^-v- -14.55

12 -^-v- -15.10


11 -^-v- -24.09


10 -^-v- -25.41


9 -^-v- -27.08


8 -^-v- -125.6
7 -^-v- -125.7

6 -^-v- -125.9


5 -^-v- -173.3


4 -^-v- -506.5 3 -^-v- -506.5


2 -^-v- -508.6


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 = -568.9934943328 Hartrees

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