## CH2Cl+ ion

 Cl3 \ C1 - H2 / H4
The ion charge is 1.

## Atomic Charges and Dipole Moment

C1 charge= 0.048
H2 charge= 0.249
CL3 charge= 0.452
H4 charge= 0.249
with a dipole moment of 3.15818 Debye

## Bond Lengths:

between C1 and H2: distance=1.104 ang___ between C1 and CL3: distance=1.617 ang___
between C1 and H4: distance=1.104 ang___

## Bond Angles:

for CL3-C1-H2: angle=118.6 deg___ for H4-C1-H2: angle=122.6 deg___

## Bond Orders (Mulliken):

between C1 and H2: order=0.889___ between C1 and CL3: order=1.557___
between C1 and H4: order=0.889___

## 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.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for C1-H2 with 1.9961 electrons
__has 63.22% C 1 character in a sp1.90 hybrid
__has 36.78% H 2 character in a s orbital

2. A bonding orbital for C1-Cl3 with 2.0000 electrons
__has 18.20% C 1 character in a p-pi orbital ( 99.15% p 0.85% d)
__has 81.80% Cl 3 character in a p-pi orbital ( 99.60% p 0.40% d)

3. A bonding orbital for C1-Cl3 with 1.9972 electrons
__has 47.60% C 1 character in a sp2.17 hybrid
__has 52.40% Cl 3 character in a s0.65 p3 hybrid

4. A bonding orbital for C1-H4 with 1.9961 electrons
__has 63.22% C 1 character in a sp1.90 hybrid
__has 36.78% H 4 character in a s orbital

11. A lone pair orbital for Cl3 with 1.9967 electrons

12. A lone pair orbital for Cl3 with 1.9652 electrons
__made from a p-pi orbital ( 99.95% p)

-With core pairs on: C 1 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, 12, for Cl3 with the antibonding acceptor orbital, 64, for C1-H2 is 39.3 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for Cl3 with the antibonding acceptor orbital, 67, for C1-H4 is 39.3 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.

16 ----- -3.259

15 ----- -4.286

14 ----- -6.865

13 ----- -12.65

12 -^-v- -15.41

11 -^-v- -17.75

10 -^-v- -19.57

9 -^-v- -19.82

8 -^-v- -24.12

7 -^-v- -31.11

6 -^-v- -199.5

5 -^-v- -199.9

4 -^-v- -200.0

3 -^-v- -258.0

2 -^-v- -277.8

1 -^-v- -2739.

## 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 = -499.1734588300 Hartrees