## CF2Cl-CF2Cl

 F3 F8 CL7 \ | / F5 - C1 - C2 / \ CL4 F6
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=-0.005
C2 charge=-0.023
F3 charge=-0.026
CL4 charge= 0.042
F5 charge=-0.006
F6 charge=-0.024
CL7 charge= 0.046
F8 charge=-0.001
with a dipole moment of 0.83729 Debye

## Bond Lengths:

between C1 and C2: distance=1.580 ang___ between C1 and F3: distance=1.359 ang___
between C1 and CL4: distance=1.790 ang___ between C1 and F5: distance=1.362 ang___
between C1 and CL7: distance=2.805 ang___ between C2 and CL4: distance=2.803 ang___
between C2 and F6: distance=1.360 ang___ between C2 and CL7: distance=1.789 ang___
between C2 and F8: distance=1.362 ang___ between F3 and CL4: distance=2.592 ang___
between F3 and F5: distance=2.203 ang___ between CL4 and F5: distance=2.583 ang___
between F6 and CL7: distance=2.593 ang___ between F6 and F8: distance=2.205 ang___
between CL7 and F8: distance=2.583 ang___

## Bond Angles:

for F3-C1-C2: angle=109.0 deg___ for CL4-C1-C2: angle=112.4 deg___
for F5-C1-C2: angle=107.7 deg___ for F6-C2-C1: angle=108.9 deg___
for CL7-C2-C1: angle=112.5 deg___ for F8-C2-C1: angle=107.5 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=0.951___ between C1 and F3: order=1.077___
between C1 and CL4: order=0.916___ between C1 and F5: order=1.044___
between C1 and CL7: order=0.071___ between C2 and CL4: order=0.070___
between C2 and F6: order=1.077___ between C2 and CL7: order=0.915___
between C2 and F8: order=1.044___ between F3 and CL4: order=-0.078___
between F3 and F5: order=-0.056___ between CL4 and F5: order=-0.079___
between F6 and CL7: order=-0.077___ between F6 and F8: order=-0.057___
between CL7 and F8: order=-0.078___

## 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 1.9841 electrons
__has 50.01% C 1 character in a sp2.59 hybrid
__has 49.99% C 2 character in a sp2.60 hybrid

2. A bonding orbital for C1-F3 with 1.9946 electrons
__has 29.35% C 1 character in a s0.94 p3 hybrid
__has 70.65% F 3 character in a sp2.82 hybrid

3. A bonding orbital for C1-Cl4 with 1.9872 electrons
__has 47.56% C 1 character in a sp2.96 hybrid
__has 52.44% Cl 4 character in a s0.40 p3 hybrid

4. A bonding orbital for C1-F5 with 1.9939 electrons
__has 29.40% C 1 character in a s0.93 p3 hybrid
__has 70.60% F 5 character in a sp2.87 hybrid

5. A bonding orbital for C2-F6 with 1.9945 electrons
__has 29.36% C 2 character in a s0.94 p3 hybrid
__has 70.64% F 6 character in a sp2.83 hybrid

6. A bonding orbital for C2-Cl7 with 1.9872 electrons
__has 47.60% C 2 character in a sp2.96 hybrid
__has 52.40% Cl 7 character in a s0.40 p3 hybrid

7. A bonding orbital for C2-F8 with 1.9939 electrons
__has 29.39% C 2 character in a s0.93 p3 hybrid
__has 70.61% F 8 character in a sp2.86 hybrid

24. A lone pair orbital for F3 with 1.9899 electrons

25. A lone pair orbital for F3 with 1.9617 electrons

26. A lone pair orbital for F3 with 1.9550 electrons

27. A lone pair orbital for Cl4 with 1.9968 electrons

28. A lone pair orbital for Cl4 with 1.9655 electrons
__made from a p-pi orbital ( 99.95% p)

29. A lone pair orbital for Cl4 with 1.9630 electrons
__made from a p-pi orbital ( 99.95% p)

30. A lone pair orbital for F5 with 1.9901 electrons

31. A lone pair orbital for F5 with 1.9619 electrons

32. A lone pair orbital for F5 with 1.9557 electrons

33. A lone pair orbital for F6 with 1.9900 electrons

34. A lone pair orbital for F6 with 1.9619 electrons

35. A lone pair orbital for F6 with 1.9551 electrons

36. A lone pair orbital for Cl7 with 1.9968 electrons

37. A lone pair orbital for Cl7 with 1.9654 electrons
__made from a p-pi orbital ( 99.95% p)

38. A lone pair orbital for Cl7 with 1.9630 electrons
__made from a p-pi orbital ( 99.95% p)

39. A lone pair orbital for F8 with 1.9900 electrons

40. A lone pair orbital for F8 with 1.9619 electrons

41. A lone pair orbital for F8 with 1.9555 electrons

-With core pairs on: C 1 C 2 F 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 4 F 5 F 6 Cl 7 Cl 7 Cl 7 Cl 7 Cl 7 F 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 the second lone pair donor orbital, 25, for F3 with the antibonding acceptor orbital, 200, for C1-C2 is 42.7 kJ/mol.

The interaction of the second lone pair donor orbital, 25, for F3 with the antibonding acceptor orbital, 202, for C1-Cl4 is 33.6 kJ/mol.

The interaction of the third lone pair donor orbital, 26, for F3 with the antibonding acceptor orbital, 202, for C1-Cl4 is 27.9 kJ/mol.

The interaction of the third lone pair donor orbital, 26, for F3 with the antibonding acceptor orbital, 203, for C1-F5 is 75.0 kJ/mol.

The interaction of the second lone pair donor orbital, 28, for Cl4 with the antibonding acceptor orbital, 200, for C1-C2 is 26.9 kJ/mol.

The interaction of the second lone pair donor orbital, 28, for Cl4 with the antibonding acceptor orbital, 203, for C1-F5 is 22.3 kJ/mol.

The interaction of the third lone pair donor orbital, 29, for Cl4 with the antibonding acceptor orbital, 201, for C1-F3 is 42.2 kJ/mol.

The interaction of the third lone pair donor orbital, 29, for Cl4 with the antibonding acceptor orbital, 203, for C1-F5 is 24.9 kJ/mol.

The interaction of the second lone pair donor orbital, 31, for F5 with the antibonding acceptor orbital, 200, for C1-C2 is 39.2 kJ/mol.

The interaction of the second lone pair donor orbital, 31, for F5 with the antibonding acceptor orbital, 202, for C1-Cl4 is 36.3 kJ/mol.

The interaction of the third lone pair donor orbital, 32, for F5 with the antibonding acceptor orbital, 201, for C1-F3 is 75.7 kJ/mol.

The interaction of the third lone pair donor orbital, 32, for F5 with the antibonding acceptor orbital, 202, for C1-Cl4 is 23.6 kJ/mol.

The interaction of the second lone pair donor orbital, 34, for F6 with the antibonding acceptor orbital, 200, for C1-C2 is 42.4 kJ/mol.

The interaction of the second lone pair donor orbital, 34, for F6 with the antibonding acceptor orbital, 205, for C2-Cl7 is 33.8 kJ/mol.

The interaction of the third lone pair donor orbital, 35, for F6 with the antibonding acceptor orbital, 205, for C2-Cl7 is 27.3 kJ/mol.

The interaction of the third lone pair donor orbital, 35, for F6 with the antibonding acceptor orbital, 206, for C2-F8 is 75.1 kJ/mol.

The interaction of the second lone pair donor orbital, 37, for Cl7 with the antibonding acceptor orbital, 200, for C1-C2 is 26.9 kJ/mol.

The interaction of the second lone pair donor orbital, 37, for Cl7 with the antibonding acceptor orbital, 206, for C2-F8 is 23.1 kJ/mol.

The interaction of the third lone pair donor orbital, 38, for Cl7 with the antibonding acceptor orbital, 204, for C2-F6 is 42.8 kJ/mol.

The interaction of the third lone pair donor orbital, 38, for Cl7 with the antibonding acceptor orbital, 206, for C2-F8 is 24.1 kJ/mol.

The interaction of the second lone pair donor orbital, 40, for F8 with the antibonding acceptor orbital, 200, for C1-C2 is 39.2 kJ/mol.

The interaction of the second lone pair donor orbital, 40, for F8 with the antibonding acceptor orbital, 205, for C2-Cl7 is 36.2 kJ/mol.

The interaction of the third lone pair donor orbital, 41, for F8 with the antibonding acceptor orbital, 204, for C2-F6 is 76.1 kJ/mol.

The interaction of the third lone pair donor orbital, 41, for F8 with the antibonding acceptor orbital, 205, for C2-Cl7 is 23.9 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.

45 ----- 0.147

44 ----- -0.363

43 ----- -1.801

42 ----- -2.091

41 -^-v- -8.520

40 -^-v- -8.699

39 -^-v- -8.930

38 -^-v- -9.082

37 -^-v- -9.766

36 -^-v- -10.93
35 -^-v- -10.95

34 -^-v- -11.13

33 -^-v- -11.43

32 -^-v- -11.59

31 -^-v- -11.70

30 -^-v- -12.29

29 -^-v- -14.02

28 -^-v- -14.39

27 -^-v- -15.24

26 -^-v- -15.58

25 -^-v- -15.77

24 -^-v- -17.13

23 -^-v- -19.29

22 -^-v- -22.29

21 -^-v- -22.99

20 -^-v- -31.24

19 -^-v- -31.38

18 -^-v- -32.69

17 -^-v- -33.25

16 -^-v- -191.4 15 -^-v- -191.4 14 -^-v- -191.4 13 -^-v- -191.4

12 -^-v- -191.8 11 -^-v- -191.8

10 -^-v- -249.8 9 -^-v- -249.8

8 -^-v- -273.7 7 -^-v- -273.7

6 -^-v- -657.6 5 -^-v- -657.6
4 -^-v- -657.6 3 -^-v- -657.6

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 = -1396.2504805896 Hartrees