## PCl2+

 P1 = CL2
The ion charge is 2.

## Atomic Charges and Dipole Moment

P1 charge= 1.301
CL2 charge= 0.698
with a dipole moment of 3.30098 Debye

## Bond Lengths:

between P1 and CL2: distance=1.873 ang___

## Bond Orders (Mulliken):

between P1 and CL2: order=1.990___

## 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-Cl2 with 2.0000 electrons
__has 29.60% P 1 character in a s0.33 p3 d0.10 hybrid
__has 70.40% Cl 2 character in a s0.49 p3 hybrid

2. A bonding orbital for P1-Cl2 with 2.0000 electrons
__has 14.63% P 1 character in a p-pi orbital ( 94.40% p 5.60% d)
__has 85.37% Cl 2 character in a p-pi orbital ( 99.33% p 0.67% d)

3. A bonding orbital for P1-Cl2 with 2.0000 electrons
__has 14.63% P 1 character in a p-pi orbital ( 94.40% p 5.60% d)
__has 85.37% Cl 2 character in a p-pi orbital ( 99.33% p 0.67% d)

14. A lone pair orbital for P1 with 1.9997 electrons

15. A lone pair orbital for Cl2 with 1.9986 electrons

-With core pairs on: P 1 P 1 P 1 P 1 P 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 -

## 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.

19 ----- -9.828

18 ----- -15.82

17 ----- -20.70 16 ----- -20.70

15 -^-v- -25.34 14 -^-v- -25.34

13 -^-v- -25.64

12 -^-v- -30.80

11 -^-v- -38.85

10 -^-v- -143.2

9 -^-v- -143.5 8 -^-v- -143.5

7 -^-v- -190.9

6 -^-v- -208.3 5 -^-v- -208.3
4 -^-v- -208.4

3 -^-v- -266.6

2 -^-v- -2089.

1 -^-v- -2748.

## 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 = -800.6280303133 Hartrees