## Cl3-, Trichloride ion

 Cl3 - Cl1 - Cl2
The ion charge is -1.

## Atomic Charges and Dipole Moment

CL1 charge=-0.132
CL2 charge=-0.433
CL3 charge=-0.433
with a dipole moment of 0 Debye

## Bond Lengths:

between CL1 and CL2: distance=2.426 ang___ between CL1 and CL3: distance=2.426 ang___
between CL2 and CL3: distance=4.852 ang___

## Bond Angles:

for CL3-CL1-CL2: angle=179.9 deg___

## Bond Orders (Mulliken):

between CL1 and CL2: order=0.401___ between CL1 and CL3: order=0.401___
between CL2 and CL3: order=0.174___

## 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

1. A bonding orbital for Cl1-Cl3 with 1.9981 electrons
__has 29.92% Cl 1 character in a p3 hybrid
__has 70.08% Cl 3 character in a s0.17 p3 hybrid

17. A lone pair orbital for Cl1 with 1.9993 electrons

18. A lone pair orbital for Cl1 with 1.9992 electrons
__made from a p-pi orbital (100.00% p)

19. A lone pair orbital for Cl1 with 1.9992 electrons
__made from a p-pi orbital (100.00% p)

20. A lone pair orbital for Cl2 with 1.9999 electrons

21. A lone pair orbital for Cl2 with 1.9994 electrons
__made from a p-pi orbital (100.00% p)

22. A lone pair orbital for Cl2 with 1.9994 electrons
__made from a p-pi orbital (100.00% p)

23. A lone pair orbital for Cl2 with 1.5326 electrons
__made from a s0.17 p3 hybrid

24. A lone pair orbital for Cl3 with 1.9999 electrons

25. A lone pair orbital for Cl3 with 1.9994 electrons
__made from a p-pi orbital (100.00% p)

26. A lone pair orbital for Cl3 with 1.9994 electrons
__made from a p-pi orbital (100.00% p)

93. A antibonding orbital for Cl1-Cl3 with 0.4420 electrons
__has 70.08% Cl 1 character in a p3 hybrid
__has 29.92% Cl 3 character in a s0.17 p3 hybrid

-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 -

#### 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 lone pair donor orbital, 20, for Cl2 with the antibonding acceptor orbital, 93, for Cl1-Cl3 is 27.9 kJ/mol.

The interaction of 4th lone pair donor orbital, 23, for Cl2 with the antibonding acceptor orbital, 93, for Cl1-Cl3 is 736. 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.

30 ----- 12.14 29 ----- 12.14
28 ----- 11.33

27 ----- 0.290

26 -^-v- -1.827 25 -^-v- -1.829

24 -^-v- -2.495 23 -^-v- -2.496

22 -^-v- -2.664

21 -^-v- -3.616 20 -^-v- -3.618

19 -^-v- -5.800

18 -^-v- -13.47

17 -^-v- -14.42

16 -^-v- -15.91

15 -^-v- -184.6 14 -^-v- -184.6 13 -^-v- -184.6 12 -^-v- -184.6

11 -^-v- -185.0 10 -^-v- -185.0

9 -^-v- -185.8 8 -^-v- -185.8

7 -^-v- -186.4

6 -^-v- -243.0 5 -^-v- -243.0

4 -^-v- -244.2

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 = -1380.8193792809 Hartrees