## AlCl4-

 Cl3 \ Cl5 - AL1 - Cl2 / Cl4
The ion charge is -1.

## Atomic Charges and Dipole Moment

AL1 charge= 0.608
CL2 charge=-0.403
CL3 charge=-0.403
CL4 charge=-0.399
CL5 charge=-0.402
with a dipole moment of 0.10272 Debye

## Bond Lengths:

between AL1 and CL2: distance=2.181 ang___ between AL1 and CL3: distance=2.174 ang___
between AL1 and CL4: distance=2.174 ang___ between AL1 and CL5: distance=2.171 ang___

## Bond Angles:

for CL3-AL1-CL2: angle=108.8 deg___ for CL4-AL1-CL2: angle=110.8 deg___
for CL5-AL1-CL2: angle=109.0 deg___

## Bond Orders (Mulliken):

between AL1 and CL2: order=0.798___ between AL1 and CL3: order=0.798___
between AL1 and CL4: order=0.805___ between AL1 and CL5: order=0.801___

## 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 Al1-Cl2 with 1.9892 electrons
__has 16.15% Al 1 character in a sp2.90 d0.09 hybrid
__has 83.85% Cl 2 character in a sp2.13 hybrid

2. A bonding orbital for Al1-Cl3 with 1.9891 electrons
__has 16.09% Al 1 character in a sp2.92 d0.09 hybrid
__has 83.91% Cl 3 character in a sp2.09 hybrid

3. A bonding orbital for Al1-Cl4 with 1.9893 electrons
__has 16.19% Al 1 character in a sp2.87 d0.09 hybrid
__has 83.81% Cl 4 character in a sp2.10 hybrid

4. A bonding orbital for Al1-Cl5 with 1.9891 electrons
__has 16.11% Al 1 character in a sp2.90 d0.09 hybrid
__has 83.89% Cl 5 character in a sp2.08 hybrid

30. A lone pair orbital for Cl2 with 1.9893 electrons
__made from a sp0.46 hybrid

31. A lone pair orbital for Cl2 with 1.9654 electrons
__made from a p-pi orbital ( 99.95% p)

32. A lone pair orbital for Cl2 with 1.9651 electrons
__made from a p3 hybrid

33. A lone pair orbital for Cl3 with 1.9892 electrons
__made from a sp0.47 hybrid

34. A lone pair orbital for Cl3 with 1.9650 electrons
__made from a p3 hybrid

35. A lone pair orbital for Cl3 with 1.9650 electrons
__made from a p-pi orbital ( 99.95% p)

36. A lone pair orbital for Cl4 with 1.9891 electrons
__made from a sp0.47 hybrid

37. A lone pair orbital for Cl4 with 1.9646 electrons
__made from a p-pi orbital ( 99.95% p)

38. A lone pair orbital for Cl4 with 1.9643 electrons
__made from a p3 hybrid

39. A lone pair orbital for Cl5 with 1.9891 electrons
__made from a sp0.47 hybrid

40. A lone pair orbital for Cl5 with 1.9647 electrons
__made from a p-pi orbital ( 99.95% p)

41. A lone pair orbital for Cl5 with 1.9646 electrons
__made from a p3 hybrid

-With core pairs on:Al 1 Al 1 Al 1 Al 1 Al 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 -

#### 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, 31, for Cl2 with the antibonding acceptor orbital, 153, for Al1-Cl3 is 24.4 kJ/mol.

The interaction of the second lone pair donor orbital, 31, for Cl2 with the antibonding acceptor orbital, 155, for Al1-Cl5 is 26.5 kJ/mol.

The interaction of the third lone pair donor orbital, 32, for Cl2 with the antibonding acceptor orbital, 154, for Al1-Cl4 is 34.5 kJ/mol.

The interaction of the second lone pair donor orbital, 34, for Cl3 with the antibonding acceptor orbital, 154, for Al1-Cl4 is 26.0 kJ/mol.

The interaction of the second lone pair donor orbital, 34, for Cl3 with the antibonding acceptor orbital, 155, for Al1-Cl5 is 26.1 kJ/mol.

The interaction of the third lone pair donor orbital, 35, for Cl3 with the antibonding acceptor orbital, 152, for Al1-Cl2 is 34.8 kJ/mol.

The interaction of the second lone pair donor orbital, 37, for Cl4 with the antibonding acceptor orbital, 153, for Al1-Cl3 is 29.5 kJ/mol.

The interaction of the second lone pair donor orbital, 37, for Cl4 with the antibonding acceptor orbital, 155, for Al1-Cl5 is 22.1 kJ/mol.

The interaction of the third lone pair donor orbital, 38, for Cl4 with the antibonding acceptor orbital, 152, for Al1-Cl2 is 34.7 kJ/mol.

The interaction of the second lone pair donor orbital, 40, for Cl5 with the antibonding acceptor orbital, 152, for Al1-Cl2 is 29.7 kJ/mol.

The interaction of the second lone pair donor orbital, 40, for Cl5 with the antibonding acceptor orbital, 153, for Al1-Cl3 is 22.0 kJ/mol.

The interaction of the third lone pair donor orbital, 41, for Cl5 with the antibonding acceptor orbital, 154, for Al1-Cl4 is 34.5 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.

45 ----- 4.636 44 ----- 4.595 43 ----- 4.568

42 ----- 3.343

41 -^-v- -3.166
40 -^-v- -3.189
39 -^-v- -3.203

38 -^-v- -3.735 37 -^-v- -3.745
36 -^-v- -3.759

35 -^-v- -3.907 34 -^-v- -3.913

33 -^-v- -5.114
32 -^-v- -5.125
31 -^-v- -5.158

30 -^-v- -6.962

29 -^-v- -15.46
28 -^-v- -15.47
27 -^-v- -15.52

26 -^-v- -16.03

25 -^-v- -66.13 24 -^-v- -66.14 23 -^-v- -66.15

22 -^-v- -103.3

21 -^-v- -185.4 20 -^-v- -185.5
19 -^-v- -185.5 18 -^-v- -185.5 17 -^-v- -185.5 16 -^-v- -185.5
15 -^-v- -185.5 14 -^-v- -185.5
13 -^-v- -185.6
12 -^-v- -185.6 11 -^-v- -185.6
10 -^-v- -185.6

9 -^-v- -243.8
8 -^-v- -243.8 7 -^-v- -243.8
6 -^-v- -243.9

5 -^-v- -1497.

4 -^-v- -2724.
3 -^-v- -2724. 2 -^-v- -2724.
1 -^-v- -2725.

## 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 = -2083.8167905859 Hartrees