## HPO42-, Mono-hydrogen phosphate ion

 O4 H3 || | P1 - O2 // || O6 O5
The ion charge is -2.

## Atomic Charges and Dipole Moment

P1 charge= 1.398
O2 charge=-0.850
H3 charge= 0.341
O4 charge=-0.992
O5 charge=-0.947
O6 charge=-0.948
with a dipole moment of 2.06338 Debye

## Bond Lengths:

between P1 and O2: distance=1.830 ang___ between P1 and O4: distance=1.578 ang___
between P1 and O5: distance=1.560 ang___ between P1 and O6: distance=1.560 ang___
between O2 and H3: distance=0.979 ang___ between O2 and O5: distance=2.693 ang___
between O2 and O6: distance=2.690 ang___ between O4 and O5: distance=2.653 ang___
between O4 and O6: distance=2.655 ang___ between O5 and O6: distance=2.637 ang___

## Bond Angles:

for H3-O2-P1: angle=93.34 deg___ for O4-P1-O2: angle=97.82 deg___
for O5-P1-O2: angle=104.9 deg___ for O6-P1-O2: angle=104.7 deg___

## Bond Orders (Mulliken):

between P1 and O2: order=0.705___ between P1 and O4: order=1.497___
between P1 and O5: order=1.553___ between P1 and O6: order=1.553___
between O2 and H3: order=0.898___ between O2 and O5: order=-0.084___
between O2 and O6: order=-0.084___ between O4 and O5: order=-0.145___
between O4 and O6: order=-0.145___ between O5 and O6: order=-0.147___

## 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 P1-O2 with 1.9043 electrons
__has 13.07% P 1 character in a sp2.80 d2.16 hybrid
__has 86.93% O 2 character in a s0.72 p3 hybrid

2. A bonding orbital for P1-O4 with 1.9579 electrons
__has 23.72% P 1 character in a sp2.44 d0.40 hybrid
__has 76.28% O 4 character in a sp2.48 hybrid

3. A bonding orbital for P1-O5 with 1.9119 electrons
__has 14.47% P 1 character in a sp2.63 d1.70 hybrid
__has 85.53% O 5 character in a s0.70 p3 hybrid

4. A bonding orbital for P1-O5 with 1.9211 electrons
__has 9.97% P 1 character in a s0.69 p3 d2.50 hybrid
__has 90.03% O 5 character in a s0.35 p3 hybrid

5. A bonding orbital for P1-O6 with 1.9116 electrons
__has 14.59% P 1 character in a sp2.62 d1.69 hybrid
__has 85.41% O 6 character in a s0.71 p3 hybrid

6. A bonding orbital for P1-O6 with 1.9217 electrons
__has 9.86% P 1 character in a s0.68 p3 d2.51 hybrid
__has 90.14% O 6 character in a s0.34 p3 hybrid

7. A bonding orbital for O2-H3 with 1.9943 electrons
__has 72.88% O 2 character in a s0.84 p3 hybrid
__has 27.12% H 3 character in a s orbital

17. A lone pair orbital for O2 with 1.9923 electrons

18. A lone pair orbital for O2 with 1.9813 electrons
__made from a p-pi orbital ( 99.96% p)

19. A lone pair orbital for O4 with 1.9820 electrons

20. A lone pair orbital for O4 with 1.9209 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

21. A lone pair orbital for O4 with 1.9044 electrons

22. A lone pair orbital for O5 with 1.9808 electrons

23. A lone pair orbital for O5 with 1.9137 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

24. A lone pair orbital for O6 with 1.9808 electrons

25. A lone pair orbital for O6 with 1.9135 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

127. A antibonding orbital for P1-O2 with 0.1123 electrons
__has 86.93% P 1 character in a sp2.80 d2.16 hybrid
__has 13.07% O 2 character in a s0.72 p3 hybrid

129. A antibonding orbital for P1-O5 with 0.1354 electrons
__has 85.53% P 1 character in a sp2.63 d1.70 hybrid
__has 14.47% O 5 character in a s0.70 p3 hybrid

130. A antibonding orbital for P1-O5 with 0.1491 electrons
__has 90.03% P 1 character in a s0.69 p3 d2.50 hybrid
__has 9.97% O 5 character in a s0.35 p3 hybrid

131. A antibonding orbital for P1-O6 with 0.1346 electrons
__has 85.41% P 1 character in a sp2.62 d1.69 hybrid
__has 14.59% O 6 character in a s0.71 p3 hybrid

132. A antibonding orbital for P1-O6 with 0.1495 electrons
__has 90.14% P 1 character in a s0.68 p3 d2.51 hybrid
__has 9.86% O 6 character in a s0.34 p3 hybrid

-With core pairs on: P 1 P 1 P 1 P 1 P 1 O 2 O 4 O 5 O 6 -

#### 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-O2 with the antibonding acceptor orbital, 128, for P1-O4 is 67.3 kJ/mol.

The interaction of bonding donor orbital, 1, for P1-O2 with the second antibonding acceptor orbital, 130, for P1-O5 is 177. kJ/mol.

The interaction of bonding donor orbital, 1, for P1-O2 with the second antibonding acceptor orbital, 132, for P1-O6 is 179. kJ/mol.

The interaction of bonding donor orbital, 2, for P1-O4 with the antibonding acceptor orbital, 127, for P1-O2 is 106. kJ/mol.

The interaction of bonding donor orbital, 2, for P1-O4 with the antibonding acceptor orbital, 129, for P1-O5 is 36.5 kJ/mol.

The interaction of bonding donor orbital, 2, for P1-O4 with the antibonding acceptor orbital, 131, for P1-O6 is 36.7 kJ/mol.

The interaction of bonding donor orbital, 3, for P1-O5 with the second antibonding acceptor orbital, 130, for P1-O5 is 287. kJ/mol.

The interaction of bonding donor orbital, 3, for P1-O5 with the antibonding acceptor orbital, 131, for P1-O6 is 76.9 kJ/mol.

The interaction of the second bonding donor orbital, 4, for P1-O5 with the antibonding acceptor orbital, 127, for P1-O2 is 95.7 kJ/mol.

The interaction of the second bonding donor orbital, 4, for P1-O5 with the antibonding acceptor orbital, 129, for P1-O5 is 206. kJ/mol.

The interaction of bonding donor orbital, 5, for P1-O6 with the antibonding acceptor orbital, 129, for P1-O5 is 77.9 kJ/mol.

The interaction of bonding donor orbital, 5, for P1-O6 with the second antibonding acceptor orbital, 132, for P1-O6 is 288. kJ/mol.

The interaction of the second bonding donor orbital, 6, for P1-O6 with the antibonding acceptor orbital, 127, for P1-O2 is 95.3 kJ/mol.

The interaction of the second bonding donor orbital, 6, for P1-O6 with the antibonding acceptor orbital, 131, for P1-O6 is 203. kJ/mol.

The interaction of lone pair donor orbital, 19, for O4 with the second antibonding acceptor orbital, 130, for P1-O5 is 20.1 kJ/mol.

The interaction of lone pair donor orbital, 19, for O4 with the second antibonding acceptor orbital, 132, for P1-O6 is 20.7 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O4 with the antibonding acceptor orbital, 129, for P1-O5 is 42.0 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O4 with the second antibonding acceptor orbital, 130, for P1-O5 is 23.7 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O4 with the antibonding acceptor orbital, 131, for P1-O6 is 41.9 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O4 with the second antibonding acceptor orbital, 132, for P1-O6 is 23.3 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 127, for P1-O2 is 59.8 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 129, for P1-O5 is 28.8 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 131, for P1-O6 is 29.2 kJ/mol.

The interaction of the second lone pair donor orbital, 23, for O5 with the antibonding acceptor orbital, 128, for P1-O4 is 58.1 kJ/mol.

The interaction of the second lone pair donor orbital, 23, for O5 with the antibonding acceptor orbital, 131, for P1-O6 is 40.7 kJ/mol.

The interaction of the second lone pair donor orbital, 23, for O5 with the second antibonding acceptor orbital, 132, for P1-O6 is 33.2 kJ/mol.

The interaction of the second lone pair donor orbital, 25, for O6 with the antibonding acceptor orbital, 128, for P1-O4 is 57.9 kJ/mol.

The interaction of the second lone pair donor orbital, 25, for O6 with the antibonding acceptor orbital, 129, for P1-O5 is 41.2 kJ/mol.

The interaction of the second lone pair donor orbital, 25, for O6 with the second antibonding acceptor orbital, 130, for P1-O5 is 33.0 kJ/mol.

The interaction of antibonding donor orbital, 127, for P1-O2 with the antibonding acceptor orbital, 128, for P1-O4 is 901. kJ/mol.

The interaction of antibonding donor orbital, 129, for P1-O5 with the antibonding acceptor orbital, 128, for P1-O4 is 407. kJ/mol.

The interaction of the second antibonding donor orbital, 130, for P1-O5 with the antibonding acceptor orbital, 127, for P1-O2 is 641. kJ/mol.

The interaction of the second antibonding donor orbital, 130, for P1-O5 with the antibonding acceptor orbital, 128, for P1-O4 is 23.7 kJ/mol.

The interaction of the second antibonding donor orbital, 130, for P1-O5 with the antibonding acceptor orbital, 129, for P1-O5 is 78.9 kJ/mol.

The interaction of the second antibonding donor orbital, 130, for P1-O5 with the antibonding acceptor orbital, 131, for P1-O6 is 42.5 kJ/mol.

The interaction of antibonding donor orbital, 131, for P1-O6 with the antibonding acceptor orbital, 128, for P1-O4 is 456. kJ/mol.

The interaction of the second antibonding donor orbital, 132, for P1-O6 with the antibonding acceptor orbital, 127, for P1-O2 is 646. kJ/mol.

The interaction of the second antibonding donor orbital, 132, for P1-O6 with the antibonding acceptor orbital, 128, for P1-O4 is 25.7 kJ/mol.

The interaction of the second antibonding donor orbital, 132, for P1-O6 with the antibonding acceptor orbital, 129, for P1-O5 is 42.3 kJ/mol.

The interaction of the second antibonding donor orbital, 132, for P1-O6 with the antibonding acceptor orbital, 131, for P1-O6 is 77.1 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.

29 ----- 13.47
28 ----- 12.57
27 ----- 12.15

26 ----- 10.50

25 -^-v- 5.332

24 -^-v- 4.762
23 -^-v- 4.452

22 -^-v- 3.710 21 -^-v- 3.683
20 -^-v- 3.597

19 -^-v- 2.904

18 -^-v- 1.545

17 -^-v- 1.290

16 -^-v- 0.633

15 -^-v- -0.556

14 -^-v- -2.159

13 -^-v- -11.35
12 -^-v- -11.38

11 -^-v- -12.79

10 -^-v- -14.42

9 -^-v- -114.0
8 -^-v- -114.0

7 -^-v- -114.2

6 -^-v- -161.6

5 -^-v- -494.1 4 -^-v- -494.1
3 -^-v- -494.2

2 -^-v- -495.9

1 -^-v- -2059.

## 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 = -643.0586741028 Hartrees