## 1,1-dichloroethane

 H3 CL8 CL7 \ | / H5 - C1 - C2 / \ H4 H6
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

## Atomic Charges and Dipole Moment

C1 charge=-0.268
C2 charge=-0.168
H3 charge= 0.138
H4 charge= 0.127
H5 charge= 0.126
H6 charge= 0.214
CL7 charge=-0.085
CL8 charge=-0.084
with a dipole moment of 2.29272 Debye

## Bond Lengths:

between C1 and C2: distance=1.517 ang___ between C1 and H3: distance=1.102 ang___
between C1 and H4: distance=1.104 ang___ between C1 and H5: distance=1.104 ang___
between C2 and H6: distance=1.099 ang___ between C2 and CL7: distance=1.823 ang___
between C2 and CL8: distance=1.822 ang___

## Bond Angles:

for H3-C1-C2: angle=110.7 deg___ for H4-C1-C2: angle=109.9 deg___
for H5-C1-C2: angle=109.8 deg___ for H6-C2-C1: angle=113.4 deg___
for CL7-C2-C1: angle=110.7 deg___ for CL8-C2-C1: angle=110.9 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=0.974___ between C1 and H3: order=0.967___
between C1 and H4: order=0.956___ between C1 and H5: order=0.956___
between C2 and H6: order=0.917___ between C2 and CL7: order=0.918___
between C2 and CL8: order=0.919___

## 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-C2 with 1.9967 electrons
__has 47.40% C 1 character in a sp2.55 hybrid
__has 52.60% C 2 character in a sp1.98 hybrid

2. A bonding orbital for C1-H3 with 1.9909 electrons
__has 60.64% C 1 character in a s0.96 p3 hybrid
__has 39.36% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9841 electrons
__has 60.26% C 1 character in a s0.94 p3 hybrid
__has 39.74% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9840 electrons
__has 60.24% C 1 character in a s0.94 p3 hybrid
__has 39.76% H 5 character in a s orbital

5. A bonding orbital for C2-H6 with 1.9888 electrons
__has 61.12% C 2 character in a sp2.87 hybrid
__has 38.88% H 6 character in a s orbital

6. A bonding orbital for C2-Cl7 with 1.9905 electrons
__has 45.05% C 2 character in a s0.77 p3 hybrid
__has 54.95% Cl 7 character in a s0.51 p3 hybrid

7. A bonding orbital for C2-Cl8 with 1.9905 electrons
__has 45.10% C 2 character in a s0.77 p3 hybrid
__has 54.90% Cl 8 character in a s0.51 p3 hybrid

20. A lone pair orbital for Cl7 with 1.9962 electrons
__made from a sp0.21 hybrid

21. A lone pair orbital for Cl7 with 1.9812 electrons
__made from a p3 hybrid

22. A lone pair orbital for Cl7 with 1.9684 electrons
__made from a s0.05 p3 hybrid

23. A lone pair orbital for Cl8 with 1.9962 electrons
__made from a sp0.21 hybrid

24. A lone pair orbital for Cl8 with 1.9811 electrons
__made from a p3 hybrid

25. A lone pair orbital for Cl8 with 1.9681 electrons
__made from a s0.05 p3 hybrid

-With core pairs on: C 1 C 2 Cl 7 Cl 7 Cl 7 Cl 7 Cl 7 Cl 8 Cl 8 Cl 8 Cl 8 Cl 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, 3, for C1-H4 with the antibonding acceptor orbital, 134, for C2-Cl8 is 27.3 kJ/mol.

The interaction of bonding donor orbital, 4, for C1-H5 with the antibonding acceptor orbital, 133, for C2-Cl7 is 27.3 kJ/mol.

The interaction of the third lone pair donor orbital, 22, for Cl7 with the antibonding acceptor orbital, 134, for C2-Cl8 is 43.1 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for Cl8 with the antibonding acceptor orbital, 133, for C2-Cl7 is 43.5 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.

29 ----- 1.707

28 ----- 1.456

27 ----- -0.666

26 ----- -1.533

25 -^-v- -7.365
24 -^-v- -7.388

23 -^-v- -7.779

22 -^-v- -8.042

21 -^-v- -9.692

20 -^-v- -9.795

19 -^-v- -11.05

18 -^-v- -11.78

17 -^-v- -12.25

16 -^-v- -15.24

15 -^-v- -18.55

14 -^-v- -20.43

13 -^-v- -22.50

12 -^-v- -190.3
11 -^-v- -190.3
10 -^-v- -190.3 9 -^-v- -190.3

8 -^-v- -190.7 7 -^-v- -190.7

6 -^-v- -248.7 5 -^-v- -248.7

4 -^-v- -266.9

3 -^-v- -269.9

2 -^-v- -2729. 1 -^-v- -2729.

## 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 = -999.1343957273 Hartrees