LiCl, lithium chloride

LI1 - CL2
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

LI1 charge= 0.768
CL2 charge=-0.768
with a dipole moment of 7.96434 Debye

Bond Lengths:

between LI1 and CL2: distance=2.182 ang___

Bond Orders (Mulliken):

between LI1 and CL2: order=0.738___

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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

8. A lone pair orbital for Cl2 with 1.9992 electrons
__made from a sp0.16 hybrid

9. A lone pair orbital for Cl2 with 1.9931 electrons
__made from a p-pi orbital ( 99.96% p)

10. A lone pair orbital for Cl2 with 1.9931 electrons
__made from a p-pi orbital ( 99.96% p)

11. A lone pair orbital for Cl2 with 1.9566 electrons
__made from a s0.49 p3 hybrid

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

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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.

14 ----- 1.659

13 ----- 0.438 12 ----- 0.434

11 ----- -1.716

10 -^-v- -5.690
9 -^-v- -5.701

8 -^-v- -6.368

7 -^-v- -17.27

6 -^-v- -52.22

5 -^-v- -187.3

4 -^-v- -187.5 3 -^-v- -187.5

2 -^-v- -245.7

1 -^-v- -2726.

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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 = -467.8166071437 Hartrees

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