## H3PO4, (HO)3P->O, Phosphoric acid

 H5 - O4 H3 | / P1 - O2 // | O8 O6 | H7
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= 1.068
O2 charge=-0.577
H3 charge= 0.454
O4 charge=-0.595
H5 charge= 0.443
O6 charge=-0.657
H7 charge= 0.449
O8 charge=-0.586
with a dipole moment of 3.46106 Debye

## Bond Lengths:

between P1 and O2: distance=1.620 ang___ between P1 and H3: distance=2.193 ang___
between P1 and O4: distance=1.629 ang___ between P1 and O6: distance=1.643 ang___
between P1 and O8: distance=1.491 ang___ between O2 and H3: distance=0.979 ang___
between O2 and O8: distance=2.606 ang___ between O4 and H5: distance=0.978 ang___
between O4 and O8: distance=2.702 ang___ between O6 and H7: distance=0.979 ang___
between O6 and O8: distance=2.634 ang___

## Bond Angles:

for H3-O2-P1: angle=112.7 deg___ for O4-P1-O2: angle=100.2 deg___
for H5-O4-P1: angle=112.1 deg___ for O6-P1-O2: angle=106.4 deg___
for H7-O6-P1: angle=110.0 deg___ for O8-P1-O2: angle=113.7 deg___

## Bond Orders (Mulliken):

between P1 and O2: order=1.067___ between P1 and H3: order=0.058___
between P1 and O4: order=1.069___ between P1 and O6: order=1.079___
between P1 and O8: order=1.942___ between O2 and H3: order=0.810___
between O2 and O8: order=-0.103___ between O4 and H5: order=0.821___
between O4 and O8: order=-0.075___ between O6 and H7: order=0.822___
between O6 and O8: order=-0.091___

## 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 1.9186 electrons
__has 19.13% P 1 character in a sp2.53 d1.22 hybrid
__has 80.87% O 2 character in a sp2.58 hybrid

2. A bonding orbital for P1-O4 with 1.9028 electrons
__has 18.16% P 1 character in a sp2.09 d1.36 hybrid
__has 81.84% O 4 character in a sp2.66 hybrid

3. A bonding orbital for P1-O6 with 1.9093 electrons
__has 18.30% P 1 character in a sp2.03 d1.23 hybrid
__has 81.70% O 6 character in a sp2.76 hybrid

4. A bonding orbital for P1-O8 with 1.9381 electrons
__has 22.25% P 1 character in a sp2.32 d0.61 hybrid
__has 77.75% O 8 character in a s0.99 p3 hybrid

5. A bonding orbital for P1-O8 with 1.9605 electrons
__has 6.97% P 1 character in a p3 d2.66 hybrid
__has 93.03% O 8 character in a p3 hybrid

6. A bonding orbital for P1-O8 with 1.9453 electrons
__has 9.44% P 1 character in a s0.42 p3 d2.30 hybrid
__has 90.56% O 8 character in a s0.17 p3 hybrid

7. A bonding orbital for O2-H3 with 1.9873 electrons
__has 75.65% O 2 character in a s0.95 p3 hybrid
__has 24.35% H 3 character in a s orbital

8. A bonding orbital for O4-H5 with 1.9879 electrons
__has 75.71% O 4 character in a s0.96 p3 hybrid
__has 24.29% H 5 character in a s orbital

9. A bonding orbital for O6-H7 with 1.9890 electrons
__has 75.78% O 6 character in a s0.96 p3 hybrid
__has 24.22% H 7 character in a s orbital

19. A lone pair orbital for O2 with 1.9763 electrons

20. A lone pair orbital for O2 with 1.9454 electrons

21. A lone pair orbital for O4 with 1.9755 electrons

22. A lone pair orbital for O4 with 1.9491 electrons

23. A lone pair orbital for O6 with 1.9782 electrons

24. A lone pair orbital for O6 with 1.9490 electrons

25. A lone pair orbital for O8 with 1.9789 electrons

141. A antibonding orbital for P1-O8 with 0.1390 electrons
__has 93.03% P 1 character in a p3 d2.66 hybrid
__has 6.97% O 8 character in a p3 hybrid

142. A antibonding orbital for P1-O8 with 0.1362 electrons
__has 90.56% P 1 character in a s0.42 p3 d2.30 hybrid
__has 9.44% O 8 character in a s0.17 p3 hybrid

-With core pairs on: P 1 P 1 P 1 P 1 P 1 O 2 O 4 O 6 O 8 -

#### 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, 138, for P1-O4 is 64.6 kJ/mol.

The interaction of bonding donor orbital, 1, for P1-O2 with the antibonding acceptor orbital, 139, for P1-O6 is 54.3 kJ/mol.

The interaction of bonding donor orbital, 1, for P1-O2 with the third antibonding acceptor orbital, 142, for P1-O8 is 326. kJ/mol.

The interaction of bonding donor orbital, 2, for P1-O4 with the antibonding acceptor orbital, 137, for P1-O2 is 74.4 kJ/mol.

The interaction of bonding donor orbital, 2, for P1-O4 with the antibonding acceptor orbital, 139, for P1-O6 is 75.8 kJ/mol.

The interaction of bonding donor orbital, 2, for P1-O4 with the second antibonding acceptor orbital, 141, for P1-O8 is 313. kJ/mol.

The interaction of bonding donor orbital, 2, for P1-O4 with the third antibonding acceptor orbital, 142, for P1-O8 is 47.8 kJ/mol.

The interaction of bonding donor orbital, 3, for P1-O6 with the antibonding acceptor orbital, 137, for P1-O2 is 57.4 kJ/mol.

The interaction of bonding donor orbital, 3, for P1-O6 with the antibonding acceptor orbital, 138, for P1-O4 is 84.9 kJ/mol.

The interaction of bonding donor orbital, 3, for P1-O6 with the antibonding acceptor orbital, 140, for P1-O8 is 66.3 kJ/mol.

The interaction of bonding donor orbital, 3, for P1-O6 with the second antibonding acceptor orbital, 141, for P1-O8 is 236. kJ/mol.

The interaction of bonding donor orbital, 3, for P1-O6 with the third antibonding acceptor orbital, 142, for P1-O8 is 35.0 kJ/mol.

The interaction of bonding donor orbital, 4, for P1-O8 with the antibonding acceptor orbital, 137, for P1-O2 is 23.6 kJ/mol.

The interaction of bonding donor orbital, 4, for P1-O8 with the antibonding acceptor orbital, 139, for P1-O6 is 76.4 kJ/mol.

The interaction of bonding donor orbital, 4, for P1-O8 with the third antibonding acceptor orbital, 142, for P1-O8 is 185. kJ/mol.

The interaction of the second bonding donor orbital, 5, for P1-O8 with the antibonding acceptor orbital, 138, for P1-O4 is 82.4 kJ/mol.

The interaction of the second bonding donor orbital, 5, for P1-O8 with the antibonding acceptor orbital, 139, for P1-O6 is 66.8 kJ/mol.

The interaction of the third bonding donor orbital, 6, for P1-O8 with the antibonding acceptor orbital, 137, for P1-O2 is 98.0 kJ/mol.

The interaction of the third bonding donor orbital, 6, for P1-O8 with the antibonding acceptor orbital, 140, for P1-O8 is 84.1 kJ/mol.

The interaction of bonding donor orbital, 7, for O2-H3 with the antibonding acceptor orbital, 140, for P1-O8 is 26.7 kJ/mol.

The interaction of bonding donor orbital, 9, for O6-H7 with the second antibonding acceptor orbital, 141, for P1-O8 is 34.1 kJ/mol.

The interaction of lone pair donor orbital, 19, for O2 with the third antibonding acceptor orbital, 142, for P1-O8 is 73.7 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O2 with the antibonding acceptor orbital, 139, for P1-O6 is 27.5 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O2 with the second antibonding acceptor orbital, 141, for P1-O8 is 30.8 kJ/mol.

The interaction of lone pair donor orbital, 21, for O4 with the second antibonding acceptor orbital, 141, for P1-O8 is 29.5 kJ/mol.

The interaction of the second lone pair donor orbital, 22, for O4 with the antibonding acceptor orbital, 139, for P1-O6 is 23.1 kJ/mol.

The interaction of the second lone pair donor orbital, 22, for O4 with the antibonding acceptor orbital, 140, for P1-O8 is 25.3 kJ/mol.

The interaction of lone pair donor orbital, 23, for O6 with the third antibonding acceptor orbital, 142, for P1-O8 is 26.1 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O6 with the antibonding acceptor orbital, 137, for P1-O2 is 36.1 kJ/mol.

The interaction of the second antibonding donor orbital, 141, for P1-O8 with the antibonding acceptor orbital, 138, for P1-O4 is 253. kJ/mol.

The interaction of the second antibonding donor orbital, 141, for P1-O8 with the antibonding acceptor orbital, 139, for P1-O6 is 252. kJ/mol.

The interaction of the third antibonding donor orbital, 142, for P1-O8 with the antibonding acceptor orbital, 137, for P1-O2 is 356. kJ/mol.

The interaction of the third antibonding donor orbital, 142, for P1-O8 with the antibonding acceptor orbital, 138, for P1-O4 is 43.0 kJ/mol.

The interaction of the third antibonding donor orbital, 142, for P1-O8 with the antibonding acceptor orbital, 139, for P1-O6 is 31.2 kJ/mol.

The interaction of the third antibonding donor orbital, 142, for P1-O8 with the antibonding acceptor orbital, 143, for O2-H3 is 20.3 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.

29 ----- 1.600

28 ----- 0.601

27 ----- 0.526

26 ----- -0.898

25 -^-v- -7.450

24 -^-v- -7.616

23 -^-v- -8.478

22 -^-v- -9.189

21 -^-v- -9.514

20 -^-v- -9.801

19 -^-v- -10.28

18 -^-v- -11.20

17 -^-v- -11.63

16 -^-v- -14.30

15 -^-v- -14.68

14 -^-v- -16.64

13 -^-v- -24.21

12 -^-v- -26.09
11 -^-v- -26.11

10 -^-v- -27.81

9 -^-v- -126.7

8 -^-v- -126.9
7 -^-v- -126.9

6 -^-v- -174.4

5 -^-v- -506.0

4 -^-v- -507.9
3 -^-v- -507.9
2 -^-v- -508.0

1 -^-v- -2072.

## 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 = -644.3293052521 Hartrees