CL3 H8 H7 \ | / H5 - C1 | C2 / \ H4 CL6
The ion charge is 1. The multiplicity is 2.

## Atomic Charges and Dipole Moment

C1 charge=-0.135
C2 charge=-0.133
CL3 charge= 0.233
H4 charge= 0.202
H5 charge= 0.199
CL6 charge= 0.232
H7 charge= 0.198
H8 charge= 0.202
with a dipole moment of 0.10216 Debye

## Bond Lengths:

between C1 and C2: distance=1.515 ang___ between C1 and CL3: distance=1.789 ang___
between C1 and H4: distance=1.116 ang___ between C1 and H5: distance=1.115 ang___
between C2 and CL6: distance=1.789 ang___ between C2 and H7: distance=1.115 ang___
between C2 and H8: distance=1.116 ang___ between CL3 and CL6: distance=4.409 ang___

## Bond Angles:

for CL3-C1-C2: angle=113.6 deg___ for H4-C1-C2: angle=113.2 deg___
for H5-C1-C2: angle=113.4 deg___ for CL6-C2-C1: angle=113.6 deg___
for H7-C2-C1: angle=113.5 deg___ for H8-C2-C1: angle=113.1 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=0.782___ between C1 and CL3: order=0.999___
between C1 and H4: order=0.917___ between C1 and H5: order=0.917___
between C2 and CL6: order=0.999___ between C2 and H7: order=0.918___
between C2 and H8: order=0.916___ between CL3 and CL6: order=0.310___

## 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. 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 C1-C2 with 0.9983 electrons
__has 50.00% C 1 character in a sp2.15 hybrid
__has 50.00% C 2 character in a sp2.15 hybrid

2. A bonding orbital for C1-Cl3 with 0.9948 electrons
__has 42.55% C 1 character in a s0.74 p3 hybrid
__has 57.45% Cl 3 character in a s0.53 p3 hybrid

3. A bonding orbital for C1-H4 with 0.9949 electrons
__has 63.11% C 1 character in a s0.96 p3 hybrid
__has 36.89% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 0.9949 electrons
__has 63.15% C 1 character in a s0.97 p3 hybrid
__has 36.85% H 5 character in a s orbital

5. A bonding orbital for C2-Cl6 with 0.9948 electrons
__has 42.55% C 2 character in a s0.74 p3 hybrid
__has 57.45% Cl 6 character in a s0.53 p3 hybrid

6. A bonding orbital for C2-H7 with 0.9949 electrons
__has 63.16% C 2 character in a s0.97 p3 hybrid
__has 36.84% H 7 character in a s orbital

7. A bonding orbital for C2-H8 with 0.9948 electrons
__has 63.10% C 2 character in a s0.96 p3 hybrid
__has 36.90% H 8 character in a s orbital

20. A lone pair orbital for Cl3 with 0.9989 electrons

21. A lone pair orbital for Cl3 with 0.9917 electrons
__made from a p-pi orbital ( 99.98% p)

22. A lone pair orbital for Cl3 with 0.9901 electrons

23. A lone pair orbital for Cl6 with 0.9989 electrons

24. A lone pair orbital for Cl6 with 0.9917 electrons
__made from a p-pi orbital ( 99.97% p)

25. A lone pair orbital for Cl6 with 0.9901 electrons

-With core pairs on: C 1 C 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 6 Cl 6 Cl 6 Cl 6 Cl 6 -

#### Up Electrons

1. A bonding orbital for C1-C2 with 0.9326 electrons
__has 50.00% C 1 character in a sp1.90 hybrid
__has 50.00% C 2 character in a sp1.90 hybrid

2. A bonding orbital for C1-Cl3 with 0.9759 electrons
__has 44.64% C 1 character in a s0.68 p3 hybrid
__has 55.36% Cl 3 character in a s0.60 p3 hybrid

3. A bonding orbital for C1-H4 with 0.9896 electrons
__has 63.33% C 1 character in a s0.92 p3 hybrid
__has 36.67% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 0.9895 electrons
__has 63.36% C 1 character in a s0.92 p3 hybrid
__has 36.64% H 5 character in a s orbital

5. A bonding orbital for C2-Cl6 with 0.9759 electrons
__has 44.65% C 2 character in a s0.68 p3 hybrid
__has 55.35% Cl 6 character in a s0.60 p3 hybrid

6. A bonding orbital for C2-H7 with 0.9905 electrons
__has 63.32% C 2 character in a s0.93 p3 hybrid
__has 36.68% H 7 character in a s orbital

7. A bonding orbital for C2-H8 with 0.9885 electrons
__has 63.38% C 2 character in a s0.91 p3 hybrid
__has 36.62% H 8 character in a s orbital

8. A antibonding orbital for Cl3-Cl6 with 0.9333 electrons
__has 49.99% Cl 3 character in a p3 hybrid
__has 50.01% Cl 6 character in a p3 hybrid

21. A lone pair orbital for Cl3 with 0.9987 electrons

22. A lone pair orbital for Cl3 with 0.9913 electrons
__made from a p-pi orbital ( 99.98% p)

23. A lone pair orbital for Cl6 with 0.9987 electrons

24. A lone pair orbital for Cl6 with 0.9912 electrons
__made from a p-pi orbital ( 99.98% p)

134. A bonding orbital for Cl3-Cl6 with 0.1193 electrons
__has 50.01% Cl 3 character in a p3 hybrid
__has 49.99% Cl 6 character in a p3 hybrid

-With core pairs on: C 1 C 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 6 Cl 6 Cl 6 Cl 6 Cl 6 -

#### 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 bonding donor orbital, 1, for C1-C2 with the bonding acceptor orbital, 134, for Cl3-Cl6 is 45.0 kJ/mol.

The interaction of antibonding donor orbital, 8, for Cl3-Cl6 with the antibonding acceptor orbital, 127, for C1-C2 is 47.8 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.

29 ----- -3.555

28 ----- -3.898

27 ----- -5.892

26 ----- -7.340

25 -^--- -13.59

24 -^-v- -13.79

23 -^-v- -13.96
22 -^-v- -13.99

21 -^-v- -16.23
20 -^-v- -16.29

19 -^-v- -17.53

18 -^-v- -17.86

17 -^-v- -18.48

16 -^-v- -21.68

15 -^-v- -24.28

14 -^-v- -27.80

13 -^-v- -28.59

12 -^-v- -197.0 11 -^-v- -197.0

10 -^-v- -197.2 9 -^-v- -197.2

8 -^-v- -197.5 7 -^-v- -197.5

6 -^-v- -255.5 5 -^-v- -255.5

4 -^-v- -274.6 3 -^-v- -274.6

2 -^-v- -2736. 1 -^-v- -2736.

## 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 = -998.7498466990 Hartrees