## PCl3...Cl2 complex

 CL3 \ CL5 - P1 CL2 - CL6 / 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=-0.077
CL3 charge=-0.014
CL4 charge=-0.015
CL5 charge=-0.014
CL6 charge=-0.107
with a dipole moment of 3.17345 Debye

## Bond Lengths:

between P1 and CL3: distance=2.087 ang___ between P1 and CL4: distance=2.085 ang___
between P1 and CL5: distance=2.088 ang___ between P1 and CL6: distance=4.733 ang___
between CL2 and CL6: distance=2.196 ang___

## Bond Angles:

for CL3-P1-CL2: angle=116.1 deg___ for CL4-P1-CL2: angle=112.0 deg___
for CL5-P1-CL2: angle=117.2 deg___ for CL6-CL2-P1: angle=177.6 deg___

## Bond Orders (Mulliken):

between P1 and CL3: order=0.949___ between P1 and CL4: order=0.957___
between P1 and CL5: order=0.945___ between P1 and CL6: order=0.098___
between CL2 and CL6: order=0.756___

## 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. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for P1-Cl3 with 1.9778 electrons
__has 33.81% P 1 character in a s0.30 p3 d0.08 hybrid
__has 66.19% Cl 3 character in a s0.47 p3 hybrid

2. A bonding orbital for P1-Cl4 with 1.9786 electrons
__has 33.85% P 1 character in a s0.30 p3 d0.08 hybrid
__has 66.15% Cl 4 character in a s0.47 p3 hybrid

3. A bonding orbital for P1-Cl5 with 1.9776 electrons
__has 33.80% P 1 character in a s0.30 p3 d0.08 hybrid
__has 66.20% Cl 5 character in a s0.47 p3 hybrid

4. A bonding orbital for Cl2-Cl6 with 1.9945 electrons
__has 47.65% Cl 2 character in a s0.07 p3 hybrid
__has 52.35% Cl 6 character in a s0.16 p3 hybrid

35. A lone pair orbital for P1 with 1.8449 electrons
__made from a sp0.36 hybrid

36. A lone pair orbital for Cl2 with 1.9899 electrons
__made from a sp0.83 hybrid

37. A lone pair orbital for Cl2 with 1.9882 electrons
__made from a s0.06 p3 hybrid

38. A lone pair orbital for Cl2 with 1.9873 electrons
__made from a sp1.40 hybrid

39. A lone pair orbital for Cl3 with 1.9948 electrons
__made from a sp0.19 hybrid

40. A lone pair orbital for Cl3 with 1.9606 electrons
__made from a s0.07 p3 hybrid

41. A lone pair orbital for Cl3 with 1.9515 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

42. A lone pair orbital for Cl4 with 1.9950 electrons
__made from a sp0.19 hybrid

43. A lone pair orbital for Cl4 with 1.9609 electrons
__made from a s0.08 p3 hybrid

44. A lone pair orbital for Cl4 with 1.9512 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

45. A lone pair orbital for Cl5 with 1.9948 electrons
__made from a sp0.19 hybrid

46. A lone pair orbital for Cl5 with 1.9606 electrons
__made from a s0.07 p3 hybrid

47. A lone pair orbital for Cl5 with 1.9516 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

48. A lone pair orbital for Cl6 with 1.9996 electrons
__made from a sp0.05 hybrid

49. A lone pair orbital for Cl6 with 1.9978 electrons
__made from a p3 hybrid

50. A lone pair orbital for Cl6 with 1.9978 electrons
__made from a p3 hybrid

186. A antibonding orbital for Cl2-Cl6 with 0.1896 electrons
__has 52.35% Cl 2 character in a s0.07 p3 hybrid
__has 47.65% Cl 6 character in a s0.16 p3 hybrid

-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 Cl 5 Cl 5 Cl 5 Cl 5 Cl 5 Cl 6 Cl 6 Cl 6 Cl 6 Cl 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 the second lone pair donor orbital, 40, for Cl3 with the antibonding acceptor orbital, 184, for P1-Cl4 is 21.2 kJ/mol.

The interaction of the third lone pair donor orbital, 41, for Cl3 with the antibonding acceptor orbital, 184, for P1-Cl4 is 27.0 kJ/mol.

The interaction of the third lone pair donor orbital, 41, for Cl3 with the antibonding acceptor orbital, 185, for P1-Cl5 is 28.8 kJ/mol.

The interaction of the second lone pair donor orbital, 43, for Cl4 with the antibonding acceptor orbital, 183, for P1-Cl3 is 20.7 kJ/mol.

The interaction of the second lone pair donor orbital, 43, for Cl4 with the antibonding acceptor orbital, 185, for P1-Cl5 is 20.3 kJ/mol.

The interaction of the third lone pair donor orbital, 44, for Cl4 with the antibonding acceptor orbital, 183, for P1-Cl3 is 27.8 kJ/mol.

The interaction of the third lone pair donor orbital, 44, for Cl4 with the antibonding acceptor orbital, 185, for P1-Cl5 is 28.4 kJ/mol.

The interaction of the second lone pair donor orbital, 46, for Cl5 with the antibonding acceptor orbital, 183, for P1-Cl3 is 20.0 kJ/mol.

The interaction of the second lone pair donor orbital, 46, for Cl5 with the antibonding acceptor orbital, 184, for P1-Cl4 is 20.9 kJ/mol.

The interaction of the third lone pair donor orbital, 47, for Cl5 with the antibonding acceptor orbital, 183, for P1-Cl3 is 28.4 kJ/mol.

The interaction of the third lone pair donor orbital, 47, for Cl5 with the antibonding acceptor orbital, 184, for P1-Cl4 is 27.2 kJ/mol.

The interaction of bonding donor orbital, 1, for P1-Cl3 with the antibonding acceptor orbital, 186, for Cl2-Cl6 is 2.51 kJ/mol.

The interaction of bonding donor orbital, 2, for P1-Cl4 with the antibonding acceptor orbital, 186, for Cl2-Cl6 is 2.05 kJ/mol.

The interaction of bonding donor orbital, 3, for P1-Cl5 with the antibonding acceptor orbital, 186, for Cl2-Cl6 is 2.67 kJ/mol.

The interaction of lone pair donor orbital, 35, for P1 with the antibonding acceptor orbital, 186, for Cl2-Cl6 is 169. kJ/mol.

The interaction of lone pair donor orbital, 36, for Cl2 with the antibonding acceptor orbital, 183, for P1-Cl3 is 5.31 kJ/mol.

The interaction of lone pair donor orbital, 36, for Cl2 with the antibonding acceptor orbital, 184, for P1-Cl4 is 14.3 kJ/mol.

The interaction of lone pair donor orbital, 36, for Cl2 with the antibonding acceptor orbital, 185, for P1-Cl5 is 4.26 kJ/mol.

The interaction of the second lone pair donor orbital, 37, for Cl2 with the antibonding acceptor orbital, 183, for P1-Cl3 is 10.9 kJ/mol.

The interaction of the third lone pair donor orbital, 38, for Cl2 with the antibonding acceptor orbital, 183, for P1-Cl3 is 7.90 kJ/mol.

The interaction of the third lone pair donor orbital, 38, for Cl2 with the antibonding acceptor orbital, 185, for P1-Cl5 is 17.5 kJ/mol.

The interaction of antibonding donor orbital, 186, for Cl2-Cl6 with the antibonding acceptor orbital, 183, for P1-Cl3 is 4.72 kJ/mol.

The interaction of antibonding donor orbital, 186, for Cl2-Cl6 with the antibonding acceptor orbital, 184, for P1-Cl4 is 3.26 kJ/mol.

The interaction of antibonding donor orbital, 186, for Cl2-Cl6 with the antibonding acceptor orbital, 185, for P1-Cl5 is 5.14 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.

54 ----- -3.040

53 ----- -3.207 52 ----- -3.209

51 ----- -4.921

50 -^-v- -7.147 49 -^-v- -7.154

48 -^-v- -7.898

47 -^-v- -8.760

46 -^-v- -8.972
45 -^-v- -8.985

44 -^-v- -9.282 43 -^-v- -9.283

42 -^-v- -9.725 41 -^-v- -9.726

40 -^-v- -10.35

39 -^-v- -12.28

38 -^-v- -12.41 37 -^-v- -12.41

36 -^-v- -16.34

35 -^-v- -19.12

34 -^-v- -21.83 33 -^-v- -21.83

32 -^-v- -21.99

31 -^-v- -23.44

30 -^-v- -127.5

29 -^-v- -127.7
28 -^-v- -127.7

27 -^-v- -175.2

26 -^-v- -190.2 25 -^-v- -190.2

24 -^-v- -190.8

23 -^-v- -191.5 22 -^-v- -191.5

21 -^-v- -191.7 20 -^-v- -191.7 19 -^-v- -191.7 18 -^-v- -191.7 17 -^-v- -191.7 16 -^-v- -191.7

15 -^-v- -192.0
14 -^-v- -192.0 13 -^-v- -192.0 12 -^-v- -192.0

11 -^-v- -248.7

10 -^-v- -249.9

9 -^-v- -250.1 8 -^-v- -250.1 7 -^-v- -250.1

6 -^-v- -2073.

5 -^-v- -2730.

4 -^-v- -2731.
3 -^-v- -2731. 2 -^-v- -2731. 1 -^-v- -2731.

## 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 = -2642.6346122612 Hartrees