## CF3Cl, chlorotrifluoromethane, Freon-13

 Cl3 \ F5 - C1 - F2 / F4
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= 0.263
F2 charge=-0.080
CL3 charge=-0.021
F4 charge=-0.080
F5 charge=-0.079
with a dipole moment of 0.43494 Debye

## Bond Lengths:

between C1 and F2: distance=1.352 ang___ between C1 and CL3: distance=1.791 ang___
between C1 and F4: distance=1.352 ang___ between C1 and F5: distance=1.351 ang___

## Bond Angles:

for CL3-C1-F2: angle=110.3 deg___ for F4-C1-F2: angle=108.5 deg___
for F5-C1-F2: angle=108.7 deg___

## Bond Orders (Mulliken):

between C1 and F2: order=1.050___ between C1 and CL3: order=1.016___
between C1 and F4: order=1.050___ between C1 and F5: order=1.050___

## 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-F2 with 1.9944 electrons
__has 29.24% C 1 character in a s0.99 p3 hybrid
__has 70.76% F 2 character in a s0.99 p3 hybrid

2. A bonding orbital for C1-Cl3 with 1.9861 electrons
__has 47.14% C 1 character in a sp2.81 hybrid
__has 52.86% Cl 3 character in a s0.36 p3 hybrid

3. A bonding orbital for C1-F4 with 1.9944 electrons
__has 29.23% C 1 character in a s0.99 p3 hybrid
__has 70.77% F 4 character in a s0.99 p3 hybrid

4. A bonding orbital for C1-F5 with 1.9944 electrons
__has 29.23% C 1 character in a s0.99 p3 hybrid
__has 70.77% F 5 character in a s0.99 p3 hybrid

14. A lone pair orbital for F2 with 1.9884 electrons

15. A lone pair orbital for F2 with 1.9576 electrons

16. A lone pair orbital for F2 with 1.9549 electrons
__made from a p-pi orbital ( 99.97% p)

17. A lone pair orbital for Cl3 with 1.9966 electrons

18. A lone pair orbital for Cl3 with 1.9676 electrons
__made from a p-pi orbital ( 99.95% p)

19. A lone pair orbital for Cl3 with 1.9676 electrons
__made from a p-pi orbital ( 99.95% p)

20. A lone pair orbital for F4 with 1.9884 electrons

21. A lone pair orbital for F4 with 1.9576 electrons

22. A lone pair orbital for F4 with 1.9549 electrons
__made from a p-pi orbital ( 99.97% p)

23. A lone pair orbital for F5 with 1.9884 electrons

24. A lone pair orbital for F5 with 1.9575 electrons

25. A lone pair orbital for F5 with 1.9548 electrons
__made from a p-pi orbital ( 99.97% p)

-With core pairs on: C 1 F 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 F 4 F 5 -

#### 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, 15, for F2 with the antibonding acceptor orbital, 125, for C1-Cl3 is 59.4 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for F2 with the antibonding acceptor orbital, 126, for C1-F4 is 20.8 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for F2 with the antibonding acceptor orbital, 127, for C1-F5 is 20.2 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for F2 with the antibonding acceptor orbital, 126, for C1-F4 is 54.8 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for F2 with the antibonding acceptor orbital, 127, for C1-F5 is 55.5 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for Cl3 with the antibonding acceptor orbital, 126, for C1-F4 is 24.0 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for Cl3 with the antibonding acceptor orbital, 127, for C1-F5 is 36.5 kJ/mol.

The interaction of the third lone pair donor orbital, 19, for Cl3 with the antibonding acceptor orbital, 124, for C1-F2 is 40.0 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for F4 with the antibonding acceptor orbital, 124, for C1-F2 is 20.6 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for F4 with the antibonding acceptor orbital, 125, for C1-Cl3 is 59.4 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for F4 with the antibonding acceptor orbital, 127, for C1-F5 is 20.3 kJ/mol.

The interaction of the third lone pair donor orbital, 22, for F4 with the antibonding acceptor orbital, 124, for C1-F2 is 55.1 kJ/mol.

The interaction of the third lone pair donor orbital, 22, for F4 with the antibonding acceptor orbital, 127, for C1-F5 is 55.4 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for F5 with the antibonding acceptor orbital, 124, for C1-F2 is 20.4 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for F5 with the antibonding acceptor orbital, 125, for C1-Cl3 is 59.5 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for F5 with the antibonding acceptor orbital, 126, for C1-F4 is 20.7 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for F5 with the antibonding acceptor orbital, 124, for C1-F2 is 55.5 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for F5 with the antibonding acceptor orbital, 126, for C1-F4 is 55.1 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 ----- 1.833

28 ----- 1.273
27 ----- 1.254

26 ----- -1.794

25 -^-v- -8.734 24 -^-v- -8.737

23 -^-v- -10.61

22 -^-v- -10.71

21 -^-v- -11.35 20 -^-v- -11.36

19 -^-v- -12.18 18 -^-v- -12.18

17 -^-v- -14.80

16 -^-v- -15.76 15 -^-v- -15.76

14 -^-v- -17.94

13 -^-v- -22.46

12 -^-v- -31.44 11 -^-v- -31.44

10 -^-v- -33.81

9 -^-v- -191.3 8 -^-v- -191.3

7 -^-v- -191.8

6 -^-v- -249.8

5 -^-v- -275.0

4 -^-v- -657.6 3 -^-v- -657.6 2 -^-v- -657.6

1 -^-v- -2730.

## 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 = -798.0181987752 Hartrees