## PCl3

 Cl3 \ P1 - Cl2 / Cl4
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= 0.229
CL2 charge=-0.076
CL3 charge=-0.077
CL4 charge=-0.076
with a dipole moment of 0.97452 Debye

## Bond Lengths:

between P1 and CL2: distance=2.114 ang___ between P1 and CL3: distance=2.114 ang___
between P1 and CL4: distance=2.113 ang___

## Bond Angles:

for CL3-P1-CL2: angle=101.3 deg___ for CL4-P1-CL2: angle=101.1 deg___

## Bond Orders (Mulliken):

between P1 and CL2: order=0.879___ between P1 and CL3: order=0.879___
between P1 and CL4: order=0.879___

## 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 1.9907 electrons
__has 32.61% P 1 character in a s0.30 p3 d0.09 hybrid
__has 67.39% Cl 2 character in a s0.43 p3 hybrid

2. A bonding orbital for P1-Cl3 with 1.9907 electrons
__has 32.61% P 1 character in a s0.30 p3 d0.09 hybrid
__has 67.39% Cl 3 character in a s0.43 p3 hybrid

3. A bonding orbital for P1-Cl4 with 1.9907 electrons
__has 32.62% P 1 character in a s0.30 p3 d0.09 hybrid
__has 67.38% Cl 4 character in a s0.43 p3 hybrid

24. A lone pair orbital for P1 with 1.9963 electrons
__made from a sp0.35 hybrid

25. A lone pair orbital for Cl2 with 1.9976 electrons
__made from a sp0.19 hybrid

26. A lone pair orbital for Cl2 with 1.9692 electrons
__made from a s0.10 p3 hybrid

27. A lone pair orbital for Cl2 with 1.9583 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

28. A lone pair orbital for Cl3 with 1.9976 electrons
__made from a sp0.19 hybrid

29. A lone pair orbital for Cl3 with 1.9693 electrons
__made from a s0.10 p3 hybrid

30. A lone pair orbital for Cl3 with 1.9583 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

31. A lone pair orbital for Cl4 with 1.9976 electrons
__made from a sp0.19 hybrid

32. A lone pair orbital for Cl4 with 1.9692 electrons
__made from a s0.10 p3 hybrid

33. A lone pair orbital for Cl4 with 1.9583 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

-With core pairs on: P 1 P 1 P 1 P 1 P 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 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 the third lone pair donor orbital, 27, for Cl2 with the antibonding acceptor orbital, 123, for P1-Cl3 is 24.0 kJ/mol.

The interaction of the third lone pair donor orbital, 27, for Cl2 with the antibonding acceptor orbital, 124, for P1-Cl4 is 23.2 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for Cl3 with the antibonding acceptor orbital, 122, for P1-Cl2 is 23.7 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for Cl3 with the antibonding acceptor orbital, 124, for P1-Cl4 is 23.3 kJ/mol.

The interaction of the third lone pair donor orbital, 33, for Cl4 with the antibonding acceptor orbital, 122, for P1-Cl2 is 23.3 kJ/mol.

The interaction of the third lone pair donor orbital, 33, for Cl4 with the antibonding acceptor orbital, 123, for P1-Cl3 is 23.8 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.

37 ----- 3.339

36 ----- -2.832 35 ----- -2.844
34 ----- -3.127

33 -^-v- -7.509
32 -^-v- -8.151
31 -^-v- -8.419 30 -^-v- -8.423
29 -^-v- -9.098 28 -^-v- -9.102

27 -^-v- -10.33

26 -^-v- -11.65 25 -^-v- -11.65

24 -^-v- -15.66

23 -^-v- -21.11 22 -^-v- -21.11
21 -^-v- -22.63

20 -^-v- -126.6 19 -^-v- -126.8 18 -^-v- -126.8

17 -^-v- -174.3
16 -^-v- -191.0 15 -^-v- -191.0 14 -^-v- -191.0 13 -^-v- -191.0 12 -^-v- -191.0 11 -^-v- -191.0 10 -^-v- -191.3 9 -^-v- -191.3 8 -^-v- -191.3

7 -^-v- -249.4 6 -^-v- -249.4 5 -^-v- -249.4

4 -^-v- -2072.

3 -^-v- -2730. 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 = -1722.1820365092 Hartrees