Cl3 \ AL1 - 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

AL1 charge= 0.802
CL2 charge=-0.266
CL3 charge=-0.269
CL4 charge=-0.266
with a dipole moment of 0.07032 Debye

## Bond Lengths:

between AL1 and CL2: distance=2.102 ang___ between AL1 and CL3: distance=2.101 ang___
between AL1 and CL4: distance=2.102 ang___ between CL2 and CL3: distance=3.628 ang___
between CL2 and CL4: distance=3.666 ang___ between CL3 and CL4: distance=3.624 ang___

## Bond Angles:

for CL3-AL1-CL2: angle=119.4 deg___ for CL4-AL1-CL2: angle=121.4 deg___

## Bond Orders (Mulliken):

between AL1 and CL2: order=1.133___ between AL1 and CL3: order=1.130___
between AL1 and CL4: order=1.133___ between CL2 and CL3: order=-0.064___
between CL2 and CL4: order=-0.064___ between CL3 and CL4: order=-0.064___

## 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 1.9887 electrons
__has 17.61% Al 1 character in a sp1.94 d0.06 hybrid
__has 82.39% Cl 2 character in a sp2.77 hybrid

2. A bonding orbital for Al1-Cl3 with 1.9885 electrons
__has 17.53% Al 1 character in a sp1.96 d0.06 hybrid
__has 82.47% Cl 3 character in a sp2.76 hybrid

3. A bonding orbital for Al1-Cl4 with 1.9887 electrons
__has 17.60% Al 1 character in a sp1.94 d0.06 hybrid
__has 82.40% Cl 4 character in a sp2.77 hybrid

24. A lone pair orbital for Al1 with 0.1788 electrons
__made from a p-pi orbital (100.00% p)

25. A lone pair orbital for Cl2 with 1.9866 electrons

26. A lone pair orbital for Cl2 with 1.9555 electrons

27. A lone pair orbital for Cl2 with 1.9351 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)

28. A lone pair orbital for Cl3 with 1.9867 electrons

29. A lone pair orbital for Cl3 with 1.9561 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

30. A lone pair orbital for Cl3 with 1.9348 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)

31. A lone pair orbital for Cl4 with 1.9866 electrons

32. A lone pair orbital for Cl4 with 1.9556 electrons

33. A lone pair orbital for Cl4 with 1.9351 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)

-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 -

#### 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, 26, for Cl2 with the antibonding acceptor orbital, 123, for Al1-Cl3 is 29.5 kJ/mol.

The interaction of the second lone pair donor orbital, 26, for Cl2 with the antibonding acceptor orbital, 124, for Al1-Cl4 is 29.7 kJ/mol.

The interaction of the third lone pair donor orbital, 27, for Cl2 with the lone pair acceptor orbital, 24, for Al1 is 94.8 kJ/mol.

The interaction of the second lone pair donor orbital, 29, for Cl3 with the antibonding acceptor orbital, 122, for Al1-Cl2 is 29.7 kJ/mol.

The interaction of the second lone pair donor orbital, 29, for Cl3 with the antibonding acceptor orbital, 124, for Al1-Cl4 is 29.7 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for Cl3 with the lone pair acceptor orbital, 24, for Al1 is 95.6 kJ/mol.

The interaction of the second lone pair donor orbital, 32, for Cl4 with the antibonding acceptor orbital, 122, for Al1-Cl2 is 29.7 kJ/mol.

The interaction of the second lone pair donor orbital, 32, for Cl4 with the antibonding acceptor orbital, 123, for Al1-Cl3 is 29.5 kJ/mol.

The interaction of the third lone pair donor orbital, 33, for Cl4 with the lone pair acceptor orbital, 24, for Al1 is 94.8 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.

36 ----- 0.412

35 ----- 0.330

34 ----- -2.504

33 ----- -2.803

32 -^-v- -8.176

31 -^-v- -8.617
30 -^-v- -8.645

29 -^-v- -8.777 28 -^-v- -8.787

27 -^-v- -9.226

26 -^-v- -10.18
25 -^-v- -10.21

24 -^-v- -11.86

23 -^-v- -20.69
22 -^-v- -20.72

21 -^-v- -21.12

20 -^-v- -71.49 19 -^-v- -71.49

18 -^-v- -71.83

17 -^-v- -108.8

16 -^-v- -190.6
15 -^-v- -190.7 14 -^-v- -190.7
13 -^-v- -190.7
12 -^-v- -190.7 11 -^-v- -190.7

10 -^-v- -190.8
9 -^-v- -190.8 8 -^-v- -190.9

7 -^-v- -249.0
6 -^-v- -249.0 5 -^-v- -249.0

4 -^-v- -1502.

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 = -1623.3849924831 Hartrees