CH3AlCl2, Methylaluminum chloride

\ /
H5 - C1 - AL2
/ \
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

C1 charge=-0.661
AL2 charge= 0.879
H3 charge= 0.152
H4 charge= 0.154
H5 charge= 0.149
CL6 charge=-0.336
CL7 charge=-0.338
with a dipole moment of 2.47615 Debye

Bond Lengths:

Bond Angles:

for H3-C1-AL2: angle=110.7 deg___ for H4-C1-AL2: angle=110.0 deg___
for H5-C1-AL2: angle=109.8 deg___ for CL6-AL2-C1: angle=121.9 deg___
for CL7-AL2-C1: angle=122.9 deg___

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Bond Orders (Mulliken):

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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

-With core pairs on:-

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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.

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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.

32 ----- 0.477

31 ----- 0.384

30 ----- -1.785

29 ----- -2.140

28 -^-v- -7.771
27 -^-v- -7.810

26 -^-v- -8.094

25 -^-v- -8.495

24 -^-v- -8.739

23 -^-v- -9.387

22 -^-v- -10.30
21 -^-v- -10.38

20 -^-v- -11.02

19 -^-v- -17.27

18 -^-v- -20.10

17 -^-v- -20.39

16 -^-v- -70.22

15 -^-v- -70.36

14 -^-v- -70.67

13 -^-v- -107.6

12 -^-v- -190.1
11 -^-v- -190.1
10 -^-v- -190.1
9 -^-v- -190.1

8 -^-v- -190.2
7 -^-v- -190.2

6 -^-v- -248.4
5 -^-v- -248.4

4 -^-v- -266.4

3 -^-v- -1501.

2 -^-v- -2729.
1 -^-v- -2729.

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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 = -1203.0120427979 Hartrees

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