## PF3

 F3 | P1 - F2 | F4
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= 0.395
F2 charge=-0.131
F3 charge=-0.133
F4 charge=-0.130
with a dipole moment of 1.51197 Debye

## Bond Lengths:

between P1 and F2: distance=1.619 ang___ between P1 and F3: distance=1.620 ang___
between P1 and F4: distance=1.618 ang___

## Bond Angles:

for F3-P1-F2: angle=97.03 deg___ for F4-P1-F2: angle=97.37 deg___

## Bond Orders (Mulliken):

between P1 and F2: order=0.786___ between P1 and F3: order=0.785___
between P1 and F4: order=0.786___

## 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-F2 with 1.9905 electrons
__has 16.29% P 1 character in a s0.37 p3 d0.13 hybrid
__has 83.71% F 2 character in a s0.93 p3 hybrid

2. A bonding orbital for P1-F3 with 1.9905 electrons
__has 16.30% P 1 character in a s0.37 p3 d0.13 hybrid
__has 83.70% F 3 character in a s0.92 p3 hybrid

3. A bonding orbital for P1-F4 with 1.9905 electrons
__has 16.28% P 1 character in a s0.37 p3 d0.13 hybrid
__has 83.72% F 4 character in a s0.93 p3 hybrid

12. A lone pair orbital for P1 with 1.9969 electrons

13. A lone pair orbital for F2 with 1.9959 electrons

14. A lone pair orbital for F2 with 1.9737 electrons

15. A lone pair orbital for F2 with 1.9624 electrons
__made from a p-pi orbital ( 99.97% p)

16. A lone pair orbital for F3 with 1.9959 electrons

17. A lone pair orbital for F3 with 1.9738 electrons

18. A lone pair orbital for F3 with 1.9626 electrons
__made from a p-pi orbital ( 99.97% p)

19. A lone pair orbital for F4 with 1.9959 electrons

20. A lone pair orbital for F4 with 1.9736 electrons

21. A lone pair orbital for F4 with 1.9622 electrons
__made from a p-pi orbital ( 99.97% p)

-With core pairs on: P 1 P 1 P 1 P 1 P 1 F 2 F 3 F 4 -

#### 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 the third lone pair donor orbital, 15, for F2 with the antibonding acceptor orbital, 102, for P1-F3 is 28.4 kJ/mol.

The interaction of the third lone pair donor orbital, 15, for F2 with the antibonding acceptor orbital, 103, for P1-F4 is 28.9 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for F3 with the antibonding acceptor orbital, 101, for P1-F2 is 28.3 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for F3 with the antibonding acceptor orbital, 103, for P1-F4 is 28.7 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for F4 with the antibonding acceptor orbital, 101, for P1-F2 is 28.8 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for F4 with the antibonding acceptor orbital, 102, for P1-F3 is 28.7 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.

25 ----- 4.531

24 ----- 0.497

23 ----- -1.830
22 ----- -1.853

21 -^-v- -8.397

20 -^-v- -10.52

19 -^-v- -10.86
18 -^-v- -10.87

17 -^-v- -11.81 16 -^-v- -11.82

15 -^-v- -12.83

14 -^-v- -13.90 13 -^-v- -13.91

12 -^-v- -16.96

11 -^-v- -30.39
10 -^-v- -30.40

9 -^-v- -31.70

8 -^-v- -127.1

7 -^-v- -127.4 6 -^-v- -127.4

5 -^-v- -174.8

4 -^-v- -656.8 3 -^-v- -656.8
2 -^-v- -656.9

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 = -641.1387993385 Hartrees