## Cl3

 CL3 \ CL1 \ CL2
The multiplicity is 2.

## Atomic Charges and Dipole Moment

CL1 charge= 0.071
CL2 charge=-0.035
CL3 charge=-0.036
with a dipole moment of 0.21366 Debye

## Bond Lengths:

between CL1 and CL2: distance=2.270 ang___ between CL1 and CL3: distance=2.273 ang___
between CL2 and CL3: distance=4.469 ang___

## Bond Angles:

for CL3-CL1-CL2: angle=159.1 deg___

## Bond Orders (Mulliken):

between CL1 and CL2: order=0.391___ between CL1 and CL3: order=0.384___
between CL2 and CL3: order=0.055___

## 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.

The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for Cl1-Cl2 with 0.9994 electrons
__has 18.22% Cl 1 character in a p3 hybrid
__has 81.78% Cl 2 character in a s0.38 p3 hybrid

17. A lone pair orbital for Cl1 with 0.9996 electrons

18. A lone pair orbital for Cl1 with 0.9991 electrons
__made from a p-pi orbital ( 99.99% p)

19. A lone pair orbital for Cl1 with 0.9988 electrons
__made from a s0.34 p3 hybrid

20. A lone pair orbital for Cl2 with 0.9998 electrons

21. A lone pair orbital for Cl2 with 0.9996 electrons
__made from a p-pi orbital ( 99.99% p)

22. A lone pair orbital for Cl2 with 0.9995 electrons
__made from a s0.27 p3 hybrid

23. A lone pair orbital for Cl3 with 0.9998 electrons

24. A lone pair orbital for Cl3 with 0.9996 electrons
__made from a p-pi orbital ( 99.99% p)

25. A lone pair orbital for Cl3 with 0.9995 electrons
__made from a s0.29 p3 hybrid

26. A lone pair orbital for Cl3 with 0.8454 electrons
__made from a s0.39 p3 hybrid

93. A antibonding orbital for Cl1-Cl2 with 0.1395 electrons
__has 81.78% Cl 1 character in a p3 hybrid
__has 18.22% Cl 2 character in a s0.38 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 -

#### Up Electrons

1. A bonding orbital for Cl1-Cl2 with 0.9004 electrons
__has 84.95% Cl 1 character in a p3 hybrid
__has 15.05% Cl 2 character in a p3 hybrid

17. A lone pair orbital for Cl1 with 0.9996 electrons

18. A lone pair orbital for Cl1 with 0.9993 electrons
__made from a p-pi orbital (100.00% p)

19. A lone pair orbital for Cl1 with 0.9090 electrons

20. A lone pair orbital for Cl2 with 0.9997 electrons

21. A lone pair orbital for Cl2 with 0.9995 electrons
__made from a p-pi orbital (100.00% p)

22. A lone pair orbital for Cl2 with 0.9936 electrons

23. A lone pair orbital for Cl3 with 0.9997 electrons

24. A lone pair orbital for Cl3 with 0.9995 electrons
__made from a p-pi orbital (100.00% p)

25. A lone pair orbital for Cl3 with 0.9943 electrons

26. A lone pair orbital for Cl3 with 0.1635 electrons

-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 the third lone pair donor orbital, 19, for Cl1 with the antibonding acceptor orbital, 93, for Cl1-Cl2 is 63.8 kJ/mol.

The interaction of bonding donor orbital, 1, for Cl1-Cl2 with the 4th lone pair acceptor orbital, 26, for Cl3 is 163. kJ/mol.

The interaction of lone pair donor orbital, 17, for Cl1 with the 4th lone pair acceptor orbital, 26, for Cl3 is 17.9 kJ/mol.

The interaction of the third lone pair donor orbital, 19, for Cl1 with the 4th lone pair acceptor orbital, 26, for Cl3 is 119. kJ/mol.

The interaction of lone pair donor orbital, 23, for Cl3 with the antibonding acceptor orbital, 93, for Cl1-Cl2 is 3.84 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for Cl3 with the antibonding acceptor orbital, 93, for Cl1-Cl2 is 12.0 kJ/mol.

The interaction of 4th lone pair donor orbital, 26, for Cl3 with the antibonding acceptor orbital, 93, for Cl1-Cl2 is 52.0 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. Only the spin up electron orbital energies are given.

30 ----- 6.813
29 ----- 6.528
28 ----- 6.279

27 ----- -5.179

26 -^--- -7.780

25 -^-v- -8.081

24 -^-v- -8.585

23 -^-v- -8.702

22 -^-v- -8.973

21 -^-v- -10.19

20 -^-v- -10.74

19 -^-v- -12.74

18 -^-v- -19.72

17 -^-v- -21.15

16 -^-v- -23.19

15 -^-v- -191.2 14 -^-v- -191.2

13 -^-v- -191.4 12 -^-v- -191.4

11 -^-v- -191.6
10 -^-v- -191.7

9 -^-v- -192.7

8 -^-v- -192.9

7 -^-v- -193.3

6 -^-v- -249.7 5 -^-v- -249.7

4 -^-v- -251.2

3 -^-v- -2731. 2 -^-v- -2731.

1 -^-v- -2732.

## 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 = -1380.6470770239 Hartrees