## PO4F

 O3 - O6 | / F1 P2 \ / \\ O4 O5
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

F1 charge=-0.061
P2 charge= 1.116
O3 charge=-0.202
O4 charge=-0.181
O5 charge=-0.471
O6 charge=-0.200
with a dipole moment of 0.44534 Debye

## Bond Lengths:

between F1 and P2: distance=2.566 ang___ between F1 and O4: distance=1.486 ang___
between P2 and O3: distance=1.619 ang___ between P2 and O4: distance=1.647 ang___
between P2 and O5: distance=1.484 ang___ between P2 and O6: distance=1.619 ang___
between O3 and O4: distance=2.714 ang___ between O3 and O5: distance=2.805 ang___
between O3 and O6: distance=1.640 ang___ between O4 and O5: distance=2.506 ang___
between O4 and O6: distance=2.719 ang___ between O5 and O6: distance=2.805 ang___

## Bond Angles:

for O3-F1-P2: angle=33.72 deg___ for O4-F1-P2: angle=37.10 deg___
for O5-P2-F1: angle=139.2 deg___ for O6-P2-F1: angle=84.08 deg___

## Bond Orders (Mulliken):

between F1 and P2: order=0.096___ between F1 and O4: order=0.793___
between P2 and O3: order=1.096___ between P2 and O4: order=0.952___
between P2 and O5: order=2.043___ between P2 and O6: order=1.097___
between O3 and O4: order=-0.061___ between O3 and O5: order=-0.132___
between O3 and O6: order=0.813___ between O4 and O5: order=-0.055___
between O4 and O6: order=-0.063___ between O5 and O6: order=-0.131___

## 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 F1-O4 with 1.9915 electrons
__has 55.45% F 1 character in a s0.22 p3 hybrid
__has 44.55% O 4 character in a s0.26 p3 hybrid

2. A bonding orbital for P2-O3 with 1.9024 electrons
__has 18.38% P 2 character in a sp2.18 d1.54 hybrid
__has 81.62% O 3 character in a s0.81 p3 hybrid

3. A bonding orbital for P2-O4 with 1.9101 electrons
__has 19.39% P 2 character in a sp2.44 d1.16 hybrid
__has 80.61% O 4 character in a s0.95 p3 hybrid

4. A bonding orbital for P2-O5 with 1.9476 electrons
__has 24.88% P 2 character in a sp1.91 d0.32 hybrid
__has 75.12% O 5 character in a s0.88 p3 hybrid

5. A bonding orbital for P2-O5 with 1.9505 electrons
__has 9.19% P 2 character in a p2.37 d2 hybrid
__has 90.81% O 5 character in a p-pi orbital ( 99.85% p 0.14% d)

6. A bonding orbital for P2-O5 with 1.9335 electrons
__has 9.06% P 2 character in a s0.31 p3 d2.37 hybrid
__has 90.94% O 5 character in a s0.15 p3 hybrid

7. A bonding orbital for P2-O6 with 1.9020 electrons
__has 18.41% P 2 character in a sp2.18 d1.54 hybrid
__has 81.59% O 6 character in a s0.81 p3 hybrid

8. A bonding orbital for O3-O6 with 1.9618 electrons
__has 49.96% O 3 character in a s0.07 p3 hybrid
__has 50.04% O 6 character in a s0.07 p3 hybrid

19. A lone pair orbital for F1 with 1.9994 electrons

20. A lone pair orbital for F1 with 1.9988 electrons

21. A lone pair orbital for F1 with 1.9963 electrons
__made from a s0.45 p3 hybrid

22. A lone pair orbital for O3 with 1.9915 electrons

23. A lone pair orbital for O3 with 1.9490 electrons
__made from a p-pi orbital ( 99.92% p 0.07% d)

24. A lone pair orbital for O4 with 1.9876 electrons

25. A lone pair orbital for O4 with 1.9408 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

26. A lone pair orbital for O5 with 1.9781 electrons

27. A lone pair orbital for O6 with 1.9915 electrons

28. A lone pair orbital for O6 with 1.9488 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

148. A antibonding orbital for P2-O5 with 0.1223 electrons
__has 90.81% P 2 character in a p2.37 d2 hybrid
__has 9.19% O 5 character in a p-pi orbital ( 99.85% p 0.14% d)

149. A antibonding orbital for P2-O5 with 0.1351 electrons
__has 90.94% P 2 character in a s0.31 p3 d2.37 hybrid
__has 9.06% O 5 character in a s0.15 p3 hybrid

-With core pairs on: F 1 P 2 P 2 P 2 P 2 P 2 O 3 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, 2, for P2-O3 with the antibonding acceptor orbital, 146, for P2-O4 is 63.2 kJ/mol.

The interaction of bonding donor orbital, 2, for P2-O3 with the antibonding acceptor orbital, 147, for P2-O5 is 23.7 kJ/mol.

The interaction of bonding donor orbital, 2, for P2-O3 with the second antibonding acceptor orbital, 148, for P2-O5 is 215. kJ/mol.

The interaction of bonding donor orbital, 2, for P2-O3 with the third antibonding acceptor orbital, 149, for P2-O5 is 71.7 kJ/mol.

The interaction of bonding donor orbital, 2, for P2-O3 with the antibonding acceptor orbital, 150, for P2-O6 is 81.0 kJ/mol.

The interaction of bonding donor orbital, 3, for P2-O4 with the antibonding acceptor orbital, 145, for P2-O3 is 73.0 kJ/mol.

The interaction of bonding donor orbital, 3, for P2-O4 with the third antibonding acceptor orbital, 149, for P2-O5 is 368. kJ/mol.

The interaction of bonding donor orbital, 3, for P2-O4 with the antibonding acceptor orbital, 150, for P2-O6 is 72.8 kJ/mol.

The interaction of bonding donor orbital, 4, for P2-O5 with the antibonding acceptor orbital, 145, for P2-O3 is 38.9 kJ/mol.

The interaction of bonding donor orbital, 4, for P2-O5 with the third antibonding acceptor orbital, 149, for P2-O5 is 187. kJ/mol.

The interaction of bonding donor orbital, 4, for P2-O5 with the antibonding acceptor orbital, 150, for P2-O6 is 37.8 kJ/mol.

The interaction of the second bonding donor orbital, 5, for P2-O5 with the antibonding acceptor orbital, 145, for P2-O3 is 86.2 kJ/mol.

The interaction of the second bonding donor orbital, 5, for P2-O5 with the antibonding acceptor orbital, 150, for P2-O6 is 83.0 kJ/mol.

The interaction of the third bonding donor orbital, 6, for P2-O5 with the antibonding acceptor orbital, 145, for P2-O3 is 24.1 kJ/mol.

The interaction of the third bonding donor orbital, 6, for P2-O5 with the antibonding acceptor orbital, 146, for P2-O4 is 111. kJ/mol.

The interaction of the third bonding donor orbital, 6, for P2-O5 with the antibonding acceptor orbital, 147, for P2-O5 is 76.2 kJ/mol.

The interaction of the third bonding donor orbital, 6, for P2-O5 with the antibonding acceptor orbital, 150, for P2-O6 is 27.2 kJ/mol.

The interaction of bonding donor orbital, 7, for P2-O6 with the antibonding acceptor orbital, 145, for P2-O3 is 81.2 kJ/mol.

The interaction of bonding donor orbital, 7, for P2-O6 with the antibonding acceptor orbital, 146, for P2-O4 is 63.4 kJ/mol.

The interaction of bonding donor orbital, 7, for P2-O6 with the antibonding acceptor orbital, 147, for P2-O5 is 23.1 kJ/mol.

The interaction of bonding donor orbital, 7, for P2-O6 with the second antibonding acceptor orbital, 148, for P2-O5 is 207. kJ/mol.

The interaction of bonding donor orbital, 7, for P2-O6 with the third antibonding acceptor orbital, 149, for P2-O5 is 80.7 kJ/mol.

The interaction of bonding donor orbital, 8, for O3-O6 with the antibonding acceptor orbital, 145, for P2-O3 is 27.8 kJ/mol.

The interaction of bonding donor orbital, 8, for O3-O6 with the third antibonding acceptor orbital, 149, for P2-O5 is 22.8 kJ/mol.

The interaction of bonding donor orbital, 8, for O3-O6 with the antibonding acceptor orbital, 150, for P2-O6 is 27.9 kJ/mol.

The interaction of lone pair donor orbital, 22, for O3 with the third antibonding acceptor orbital, 149, for P2-O5 is 36.1 kJ/mol.

The interaction of the second lone pair donor orbital, 23, for O3 with the antibonding acceptor orbital, 146, for P2-O4 is 34.3 kJ/mol.

The interaction of the second lone pair donor orbital, 23, for O3 with the antibonding acceptor orbital, 147, for P2-O5 is 40.9 kJ/mol.

The interaction of lone pair donor orbital, 24, for O4 with the third antibonding acceptor orbital, 149, for P2-O5 is 55.2 kJ/mol.

The interaction of the second lone pair donor orbital, 25, for O4 with the second antibonding acceptor orbital, 148, for P2-O5 is 39.1 kJ/mol.

The interaction of lone pair donor orbital, 27, for O6 with the third antibonding acceptor orbital, 149, for P2-O5 is 38.0 kJ/mol.

The interaction of the second lone pair donor orbital, 28, for O6 with the antibonding acceptor orbital, 146, for P2-O4 is 34.4 kJ/mol.

The interaction of the second lone pair donor orbital, 28, for O6 with the antibonding acceptor orbital, 147, for P2-O5 is 40.8 kJ/mol.

The interaction of the second antibonding donor orbital, 148, for P2-O5 with the antibonding acceptor orbital, 145, for P2-O3 is 219. kJ/mol.

The interaction of the second antibonding donor orbital, 148, for P2-O5 with the antibonding acceptor orbital, 150, for P2-O6 is 214. kJ/mol.

The interaction of the third antibonding donor orbital, 149, for P2-O5 with the antibonding acceptor orbital, 145, for P2-O3 is 81.5 kJ/mol.

The interaction of the third antibonding donor orbital, 149, for P2-O5 with the antibonding acceptor orbital, 150, for P2-O6 is 96.9 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.

32 ----- -1.422

31 ----- -2.540

30 ----- -5.872

29 ----- -6.197

28 -^-v- -8.523

27 -^-v- -9.288

26 -^-v- -9.540

25 -^-v- -9.725

24 -^-v- -10.31

23 -^-v- -11.39

22 -^-v- -11.71

21 -^-v- -12.08

20 -^-v- -12.98

19 -^-v- -13.43

18 -^-v- -13.68

17 -^-v- -15.08

16 -^-v- -16.62

15 -^-v- -24.04

14 -^-v- -25.52

13 -^-v- -26.82

12 -^-v- -30.22

11 -^-v- -31.98

10 -^-v- -128.1

9 -^-v- -128.3
8 -^-v- -128.3

7 -^-v- -175.8

6 -^-v- -508.2

5 -^-v- -510.5
4 -^-v- -510.5

3 -^-v- -511.3

2 -^-v- -658.1

1 -^-v- -2073.

## 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 = -742.1250783433 Hartrees