## LiCl..CH2=CH2+

 H3 H7 \ / C1 - C2 / | \ H4 CL5 H6 \ LI8
The ion charge is 1. The multiplicity is 2.

## Atomic Charges and Dipole Moment

C1 charge=-0.074
C2 charge=-0.276
H3 charge= 0.203
H4 charge= 0.235
CL5 charge=-0.431
H6 charge= 0.221
H7 charge= 0.210
LI8 charge= 0.911
with a dipole moment of 9.35837 Debye

## Bond Lengths:

between C1 and C2: distance=1.400 ang___ between C1 and H3: distance=1.095 ang___
between C1 and H4: distance=1.095 ang___ between C1 and CL5: distance=2.333 ang___
between C2 and CL5: distance=2.981 ang___ between C2 and H6: distance=1.096 ang___
between C2 and H7: distance=1.096 ang___ between CL5 and LI8: distance=2.388 ang___

## Bond Angles:

for H3-C1-C2: angle=120.1 deg___ for H4-C1-C2: angle=119.9 deg___
for CL5-C1-C2: angle=103.1 deg___ for H6-C2-C1: angle=121.0 deg___
for H7-C2-C1: angle=120.9 deg___ for LI8-C2-C1: angle=80.04 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=1.241___ between C1 and H3: order=0.938___
between C1 and H4: order=0.947___ between C1 and CL5: order=0.387___
between C2 and CL5: order=0.067___ between C2 and H6: order=0.935___
between C2 and H7: order=0.938___ between CL5 and LI8: order=0.444___

## 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 0.9943 electrons
__has 47.42% C 1 character in a sp2.16 hybrid
__has 52.58% C 2 character in a sp1.79 hybrid

2. A bonding orbital for C1-C2 with 0.9944 electrons
__has 28.05% C 1 character in a s0.18 p3 hybrid
__has 71.95% C 2 character in a s0.06 p3 hybrid

3. A bonding orbital for C1-H3 with 0.9954 electrons
__has 61.53% C 1 character in a sp2.18 hybrid
__has 38.47% H 3 character in a s orbital

4. A bonding orbital for C1-H4 with 0.9953 electrons
__has 61.67% C 1 character in a sp2.17 hybrid
__has 38.33% H 4 character in a s orbital

5. A bonding orbital for C2-H6 with 0.9947 electrons
__has 62.06% C 2 character in a sp2.19 hybrid
__has 37.94% H 6 character in a s orbital

6. A bonding orbital for C2-H7 with 0.9947 electrons
__has 61.83% C 2 character in a sp2.20 hybrid
__has 38.17% H 7 character in a s orbital

15. A lone pair orbital for Cl5 with 0.9988 electrons

16. A lone pair orbital for Cl5 with 0.9982 electrons

17. A lone pair orbital for Cl5 with 0.9919 electrons

18. A lone pair orbital for Cl5 with 0.9289 electrons
__made from a s0.41 p3 hybrid

-With core pairs on: C 1 C 2 Cl 5 Cl 5 Cl 5 Cl 5 Cl 5 Li 8 -

#### Up Electrons

1. A bonding orbital for C1-C2 with 0.9991 electrons
__has 52.25% C 1 character in a sp1.72 hybrid
__has 47.75% C 2 character in a sp1.66 hybrid

2. A bonding orbital for C1-H3 with 0.9938 electrons
__has 61.47% C 1 character in a sp2.40 hybrid
__has 38.53% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 0.9936 electrons
__has 61.67% C 1 character in a sp2.40 hybrid
__has 38.33% H 4 character in a s orbital

4. A bonding orbital for C1-Cl5 with 0.9615 electrons
__has 29.20% C 1 character in a s0.16 p3 hybrid
__has 70.80% Cl 5 character in a s0.19 p3 hybrid

5. A bonding orbital for C2-H6 with 0.9952 electrons
__has 58.09% C 2 character in a sp2.18 hybrid
__has 41.91% H 6 character in a s orbital

6. A bonding orbital for C2-H7 with 0.9952 electrons
__has 57.84% C 2 character in a sp2.20 hybrid
__has 42.16% H 7 character in a s orbital

16. A lone pair orbital for Cl5 with 0.9984 electrons

17. A lone pair orbital for Cl5 with 0.9966 electrons

18. A lone pair orbital for Cl5 with 0.9871 electrons
__made from a s0.20 p3 hybrid

-With core pairs on: C 1 C 2 Cl 5 Cl 5 Cl 5 Cl 5 Cl 5 Li 8 -

#### 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, 4, for C1-Cl5 with the lone pair acceptor orbital, 15, for C2 is 57.8 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for Cl5 with the lone pair acceptor orbital, 19, for Li8 is 3.47 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for Cl5 with the lone pair acceptor orbital, 19, for Li8 is 22.8 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.

22 ----- -3.542
21 ----- -3.580

20 ----- -5.565

19 ----- -6.658

18 -^--- -10.87

17 -^-v- -11.87

16 -^-v- -12.37

15 -^-v- -13.68

14 -^-v- -14.06

13 -^-v- -15.40

12 -^-v- -16.51

11 -^-v- -19.38

10 -^-v- -23.53

9 -^-v- -24.62

8 -^-v- -57.59

7 -^-v- -194.3
6 -^-v- -194.3

5 -^-v- -194.5

4 -^-v- -252.6

3 -^-v- -272.1

2 -^-v- -272.3

1 -^-v- -2733.

## 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 = -546.1368412347 Hartrees