## CCl2 triplet state

 CL3 CL2 \ / C1
The multiplicity is 3.

## Atomic Charges and Dipole Moment

C1 charge=-0.150
CL2 charge= 0.075
CL3 charge= 0.075
with a dipole moment of 0.65123 Debye

## Bond Lengths:

between C1 and CL2: distance=1.703 ang___ between C1 and CL3: distance=1.703 ang___

## Bond Angles:

for CL3-C1-CL2: angle=127.8 deg___

## Bond Orders (Mulliken):

between C1 and CL2: order=0.959___ between C1 and CL3: order=0.959___

## 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-Cl2 with 0.9975 electrons
__has 44.61% C 1 character in a s0.85 p3 hybrid
__has 55.39% Cl 2 character in a s0.57 p3 hybrid

2. A bonding orbital for C1-Cl3 with 0.9975 electrons
__has 44.61% C 1 character in a s0.85 p3 hybrid
__has 55.39% Cl 3 character in a s0.57 p3 hybrid

14. A lone pair orbital for C1 with 0.9979 electrons

15. A lone pair orbital for C1 with 0.9924 electrons
__made from a p-pi orbital (100.00% p)

16. A lone pair orbital for Cl2 with 0.9990 electrons
__made from a p-pi orbital (100.00% p)

17. A lone pair orbital for Cl2 with 0.9988 electrons

18. A lone pair orbital for Cl2 with 0.9825 electrons
__made from a s0.38 p3 hybrid

19. A lone pair orbital for Cl3 with 0.9990 electrons
__made from a p-pi orbital (100.00% p)

20. A lone pair orbital for Cl3 with 0.9988 electrons

21. A lone pair orbital for Cl3 with 0.9825 electrons
__made from a s0.38 p3 hybrid

-With core pairs on: C 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 C1-Cl2 with 0.9970 electrons
__has 43.03% C 1 character in a sp1.16 hybrid
__has 56.97% Cl 2 character in a s0.57 p3 hybrid

2. A bonding orbital for C1-Cl3 with 0.9970 electrons
__has 43.03% C 1 character in a sp1.16 hybrid
__has 56.97% Cl 3 character in a s0.57 p3 hybrid

14. A lone pair orbital for C1 with 0.1088 electrons
__made from a p-pi orbital ( 99.62% p 0.38% d)

16. A lone pair orbital for Cl2 with 0.9947 electrons

17. A lone pair orbital for Cl2 with 0.9510 electrons
__made from a s0.08 p3 hybrid

18. A lone pair orbital for Cl2 with 0.9451 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)

19. A lone pair orbital for Cl3 with 0.9947 electrons

20. A lone pair orbital for Cl3 with 0.9510 electrons
__made from a s0.08 p3 hybrid

21. A lone pair orbital for Cl3 with 0.9451 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)

-With core pairs on: C 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 second lone pair donor orbital, 17, for Cl2 with the second lone pair acceptor orbital, 15, for C1 is 99.4 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for Cl2 with the lone pair acceptor orbital, 14, for C1 is 104. kJ/mol.

The interaction of the second lone pair donor orbital, 20, for Cl3 with the second lone pair acceptor orbital, 15, for C1 is 99.3 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for Cl3 with the lone pair acceptor orbital, 14, for C1 is 104. 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.

25 ----- 4.241

24 ----- 3.475

23 ----- 0.628

22 ----- -1.537

21 -^--- -4.807

20 -^--- -6.701

19 -^-v- -8.690

18 -^-v- -8.878

17 -^-v- -10.51
16 -^-v- -10.60

15 -^-v- -12.42

14 -^-v- -15.32

13 -^-v- -21.92

12 -^-v- -23.43

11 -^-v- -191.5 10 -^-v- -191.5
9 -^-v- -191.5 8 -^-v- -191.6

7 -^-v- -191.9 6 -^-v- -191.9

5 -^-v- -249.9 4 -^-v- -249.9

3 -^-v- -270.1

2 -^-v- -2731. 1 -^-v- -2731.

## 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 = -958.4657040135 Hartrees