AlCl, aluminum monochloride

 CL1 - 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

CL1 charge=-0.302
AL2 charge= 0.302
with a dipole moment of 1.93085 Debye

Bond Lengths:

between CL1 and AL2: distance=2.179 ang___

Bond Orders (Mulliken):

between CL1 and AL2: order=0.529___

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 Cl1-Al2 with 2.0000 electrons
__has 91.06% Cl 1 character in a s0.91 p3 hybrid
__has 8.94% Al 2 character in a s0.41 p3 d0.13 hybrid

12. A lone pair orbital for Cl1 with 1.9967 electrons

13. A lone pair orbital for Cl1 with 1.9603 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

14. A lone pair orbital for Cl1 with 1.9603 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

15. A lone pair orbital for Al2 with 1.9982 electrons

-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 Al 2 Al 2 Al 2 Al 2 Al 2 -

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.

19 ----- 2.428

18 ----- -0.472

17 ----- -2.571 16 ----- -2.573

15 -^-v- -6.244

14 -^-v- -7.895 13 -^-v- -7.897

12 -^-v- -9.995

11 -^-v- -19.76

10 -^-v- -69.93

9 -^-v- -70.10 8 -^-v- -70.11

7 -^-v- -107.2

6 -^-v- -189.7 5 -^-v- -189.7
4 -^-v- -189.7

3 -^-v- -248.0

2 -^-v- -1501.

1 -^-v- -2729.

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 = -702.7462421680 Hartrees