## PCl2F triplet

 CL3 \ P1 - F2 / CL4
The multiplicity is 3.

## Atomic Charges and Dipole Moment

P1 charge= 0.298
F2 charge=-0.123
CL3 charge=-0.086
CL4 charge=-0.088
with a dipole moment of 0.52060 Debye

## Bond Lengths:

between P1 and F2: distance=1.625 ang___ between P1 and CL3: distance=2.183 ang___
between P1 and CL4: distance=2.191 ang___

## Bond Angles:

for CL3-P1-F2: angle=102.5 deg___ for CL4-P1-F2: angle=103.9 deg___

## Bond Orders (Mulliken):

between P1 and F2: order=0.673___ between P1 and CL3: order=0.677___
between P1 and CL4: order=0.667___

## 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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for P1-F2 with 0.9984 electrons
__has 15.90% P 1 character in a s0.25 p3 d0.13 hybrid
__has 84.10% F 2 character in a sp2.68 hybrid

2. A bonding orbital for P1-Cl3 with 0.9630 electrons
__has 11.34% P 1 character in a s0.84 p3 d1.95 hybrid
__has 88.66% Cl 3 character in a s0.61 p3 hybrid

3. A bonding orbital for P1-Cl4 with 0.9644 electrons
__has 10.93% P 1 character in a s0.84 p3 d1.95 hybrid
__has 89.07% Cl 4 character in a s0.61 p3 hybrid

20. A lone pair orbital for P1 with 0.9962 electrons

21. A lone pair orbital for P1 with 0.9953 electrons

22. A lone pair orbital for F2 with 0.9977 electrons

23. A lone pair orbital for F2 with 0.9973 electrons
__made from a p-pi orbital ( 99.97% p)

24. A lone pair orbital for F2 with 0.9818 electrons
__made from a p-pi orbital ( 99.97% p)

25. A lone pair orbital for Cl3 with 0.9990 electrons

26. A lone pair orbital for Cl3 with 0.9987 electrons

27. A lone pair orbital for Cl3 with 0.9837 electrons
__made from a s0.05 p3 hybrid

28. A lone pair orbital for Cl4 with 0.9990 electrons

29. A lone pair orbital for Cl4 with 0.9987 electrons

30. A lone pair orbital for Cl4 with 0.9838 electrons
__made from a s0.05 p3 hybrid

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

#### Up Electrons

1. A bonding orbital for P1-F2 with 0.9932 electrons
__has 17.61% P 1 character in a sp2.84 d0.13 hybrid
__has 82.39% F 2 character in a s0.99 p3 hybrid

2. A bonding orbital for P1-Cl3 with 0.9742 electrons
__has 49.09% P 1 character in a sp1.65 hybrid
__has 50.91% Cl 3 character in a s0.16 p3 hybrid

3. A bonding orbital for P1-Cl4 with 0.9736 electrons
__has 49.89% P 1 character in a sp1.64 hybrid
__has 50.11% Cl 4 character in a s0.16 p3 hybrid

21. A lone pair orbital for F2 with 0.9954 electrons

22. A lone pair orbital for F2 with 0.9863 electrons
__made from a p-pi orbital ( 99.97% p)

23. A lone pair orbital for F2 with 0.9685 electrons
__made from a p-pi orbital ( 99.97% p)

24. A lone pair orbital for Cl3 with 0.9961 electrons

25. A lone pair orbital for Cl3 with 0.9801 electrons
__made from a s0.11 p3 hybrid

26. A lone pair orbital for Cl3 with 0.9710 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

27. A lone pair orbital for Cl4 with 0.9960 electrons

28. A lone pair orbital for Cl4 with 0.9801 electrons
__made from a s0.10 p3 hybrid

29. A lone pair orbital for Cl4 with 0.9717 electrons
__made from a p-pi orbital ( 99.94% p)

-With core pairs on: P 1 P 1 P 1 P 1 P 1 F 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 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 bonding donor orbital, 2, for P1-Cl3 with the antibonding acceptor orbital, 115, for P1-F2 is 39.5 kJ/mol.

The interaction of bonding donor orbital, 3, for P1-Cl4 with the antibonding acceptor orbital, 115, for P1-F2 is 39.9 kJ/mol.

The interaction of the third lone pair donor orbital, 23, for F2 with the lone pair acceptor orbital, 20, for P1 is 64.3 kJ/mol.

The interaction of the third lone pair donor orbital, 26, for Cl3 with the lone pair acceptor orbital, 20, for P1 is 39.7 kJ/mol.

The interaction of the third lone pair donor orbital, 29, for Cl4 with the lone pair acceptor orbital, 20, for P1 is 38.3 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. Only the spin up electron orbital energies are given.

34 ----- 4.151

33 ----- 3.304

32 ----- -1.465

31 ----- -2.474

30 -^--- -5.899

29 -^--- -7.183

28 -^-v- -8.755

27 -^-v- -8.890

26 -^-v- -9.059

25 -^-v- -9.362

24 -^-v- -10.96

23 -^-v- -12.21

22 -^-v- -12.69

21 -^-v- -13.08

20 -^-v- -16.57

19 -^-v- -21.36

18 -^-v- -21.75

17 -^-v- -31.14

16 -^-v- -126.7

15 -^-v- -127.0
14 -^-v- -127.0

13 -^-v- -174.4

12 -^-v- -191.2 11 -^-v- -191.2
10 -^-v- -191.2 9 -^-v- -191.2

8 -^-v- -191.5
7 -^-v- -191.5

6 -^-v- -249.6 5 -^-v- -249.6

4 -^-v- -657.3

3 -^-v- -2072.

2 -^-v- -2730. 1 -^-v- -2730.

## 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 = -1361.7440123616 Hartrees