H2PO4-, -O(HO)2P->O, Dihydrogen-phosphate ion

O4H3
\\ /
O7 = P1 - O2
/
O5
|
H6
The ion charge is -1.

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= 1.176
O2 charge=-0.729
H3 charge= 0.405
O4 charge=-0.763
O5 charge=-0.729
H6 charge= 0.406
O7 charge=-0.765
with a dipole moment of 2.75702 Debye

Bond Lengths:

between P1 and O2: distance=1.705 ang___ between P1 and O4: distance=1.523 ang___
between P1 and O5: distance=1.705 ang___ between P1 and O7: distance=1.523 ang___
between O2 and H3: distance=0.977 ang___ between O2 and O4: distance=2.585 ang___
between O2 and O7: distance=2.598 ang___ between O4 and O5: distance=2.602 ang___
between O4 and O7: distance=2.721 ang___ between O5 and H6: distance=0.977 ang___
between O5 and O7: distance=2.584 ang___

Bond Angles:

for H3-O2-P1: angle=103.7 deg___ for O4-P1-O2: angle=106.2 deg___
for O5-P1-O2: angle=100.7 deg___ for H6-O5-P1: angle=103.5 deg___
for O7-P1-O2: angle=107.0 deg___

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Bond Orders (Mulliken):

between P1 and O2: order=0.871___ between P1 and O4: order=1.770___
between P1 and O5: order=0.866___ between P1 and O7: order=1.772___
between O2 and H3: order=0.865___ between O2 and O4: order=-0.076___
between O2 and O7: order=-0.091___ between O4 and O5: order=-0.089___
between O4 and O7: order=-0.194___ between O5 and H6: order=0.865___
between O5 and O7: order=-0.075___

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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 1.9837 electrons
__has 20.52% P 1 character in a s0.77 p3 d0.12 hybrid
__has 79.48% O 2 character in a s0.97 p3 hybrid

2. A bonding orbital for P1-O4 with 1.9854 electrons
__has 26.19% P 1 character in a sp2.26 d0.05 hybrid
__has 73.81% O 4 character in a sp2.28 hybrid

3. A bonding orbital for P1-O5 with 1.9837 electrons
__has 20.54% P 1 character in a s0.77 p3 d0.12 hybrid
__has 79.46% O 5 character in a s0.97 p3 hybrid

4. A bonding orbital for P1-O7 with 1.9854 electrons
__has 26.17% P 1 character in a sp2.26 d0.05 hybrid
__has 73.83% O 7 character in a sp2.28 hybrid

5. A bonding orbital for O2-H3 with 1.9916 electrons
__has 73.80% O 2 character in a s0.87 p3 hybrid
__has 26.20% H 3 character in a s orbital

6. A bonding orbital for O5-H6 with 1.9915 electrons
__has 73.78% O 5 character in a s0.87 p3 hybrid
__has 26.22% H 6 character in a s orbital

16. A lone pair orbital for O2 with 1.9863 electrons
__made from a sp0.89 hybrid

17. A lone pair orbital for O2 with 1.9644 electrons
__made from a p3 hybrid

18. A lone pair orbital for O4 with 1.9799 electrons
__made from a sp0.43 hybrid

19. A lone pair orbital for O4 with 1.8772 electrons
__made from a p3 hybrid

20. A lone pair orbital for O4 with 1.8727 electrons
__made from a p3 hybrid

21. A lone pair orbital for O5 with 1.9864 electrons
__made from a sp0.88 hybrid

22. A lone pair orbital for O5 with 1.9645 electrons
__made from a p3 hybrid

23. A lone pair orbital for O7 with 1.9799 electrons
__made from a sp0.43 hybrid

24. A lone pair orbital for O7 with 1.8773 electrons
__made from a p3 hybrid

25. A lone pair orbital for O7 with 1.8726 electrons
__made from a p3 hybrid

134. A antibonding orbital for P1-O2 with 0.1725 electrons
__has 79.48% P 1 character in a s0.77 p3 d0.12 hybrid
__has 20.52% O 2 character in a s0.97 p3 hybrid

136. A antibonding orbital for P1-O5 with 0.1725 electrons
__has 79.46% P 1 character in a s0.77 p3 d0.12 hybrid
__has 20.54% O 5 character in a s0.97 p3 hybrid

-With core pairs on: P 1 P 1 P 1 P 1 P 1 O 2 O 4 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, 2, for P1-O4 with the antibonding acceptor orbital, 134, for P1-O2 is 20.6 kJ/mol.

The interaction of bonding donor orbital, 4, for P1-O7 with the antibonding acceptor orbital, 136, for P1-O5 is 20.6 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O2 with the antibonding acceptor orbital, 136, for P1-O5 is 45.6 kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O4 with the antibonding acceptor orbital, 134, for P1-O2 is 137. kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O4 with the antibonding acceptor orbital, 137, for P1-O7 is 31.9 kJ/mol.

The interaction of the third lone pair donor orbital, 20, for O4 with the antibonding acceptor orbital, 136, for P1-O5 is 113. kJ/mol.

The interaction of the third lone pair donor orbital, 20, for O4 with the antibonding acceptor orbital, 137, for P1-O7 is 66.4 kJ/mol.

The interaction of the second lone pair donor orbital, 22, for O5 with the antibonding acceptor orbital, 134, for P1-O2 is 45.6 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O7 with the antibonding acceptor orbital, 134, for P1-O2 is 24.4 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O7 with the antibonding acceptor orbital, 135, for P1-O4 is 25.5 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O7 with the antibonding acceptor orbital, 136, for P1-O5 is 137. kJ/mol.

The interaction of the third lone pair donor orbital, 25, for O7 with the antibonding acceptor orbital, 134, for P1-O2 is 106. kJ/mol.

The interaction of the third lone pair donor orbital, 25, for O7 with the antibonding acceptor orbital, 135, for P1-O4 is 73.1 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.

29 ----- 7.375
28 ----- 6.942

27 ----- 5.921

26 ----- 4.768


25 -^-v- -1.227

24 -^-v- -1.462

23 -^-v- -1.602

22 -^-v- -2.238

21 -^-v- -2.841

20 -^-v- -3.466

19 -^-v- -3.794


18 -^-v- -4.917

17 -^-v- -5.454

16 -^-v- -5.868


15 -^-v- -8.003


14 -^-v- -9.463


13 -^-v- -17.69

12 -^-v- -18.42


11 -^-v- -19.96


10 -^-v- -21.18


9 -^-v- -120.2

8 -^-v- -120.3
7 -^-v- -120.4


6 -^-v- -167.9


5 -^-v- -500.0
4 -^-v- -500.0


3 -^-v- -501.9
2 -^-v- -501.9


1 -^-v- -2065.

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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 = -643.7998515913 Hartrees

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