CHCl2F, Freon 21, R 21, dichlorofluoromethane

 CL3 \ CL5 - C1 - F2 / H4
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=-0.164
F2 charge=-0.056
CL3 charge=-0.014
H4 charge= 0.249
CL5 charge=-0.014
with a dipole moment of 1.41078 Debye

Bond Lengths:

between C1 and F2: distance=1.370 ang___ between C1 and CL3: distance=1.800 ang___
between C1 and H4: distance=1.100 ang___ between C1 and CL5: distance=1.799 ang___

Bond Angles:

for CL3-C1-F2: angle=109.1 deg___ for H4-C1-F2: angle=109.6 deg___
for CL5-C1-F2: angle=109.0 deg___

Bond Orders (Mulliken):

between C1 and F2: order=0.882___ between C1 and CL3: order=0.949___
between C1 and H4: order=0.965___ between C1 and CL5: order=0.950___

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 1.9964 electrons
__has 28.71% C 1 character in a s0.91 p3 hybrid
__has 71.29% F 2 character in a sp2.68 hybrid

2. A bonding orbital for C1-Cl3 with 1.9904 electrons
__has 46.59% C 1 character in a s0.95 p3 hybrid
__has 53.41% Cl 3 character in a s0.44 p3 hybrid

3. A bonding orbital for C1-H4 with 1.9928 electrons
__has 60.54% C 1 character in a sp2.44 hybrid
__has 39.46% H 4 character in a s orbital

4. A bonding orbital for C1-Cl5 with 1.9904 electrons
__has 46.62% C 1 character in a s0.95 p3 hybrid
__has 53.38% Cl 5 character in a s0.45 p3 hybrid

17. A lone pair orbital for F2 with 1.9913 electrons

18. A lone pair orbital for F2 with 1.9672 electrons
__made from a s0.11 p3 hybrid

19. A lone pair orbital for F2 with 1.9596 electrons
__made from a p-pi orbital ( 99.97% p)

20. A lone pair orbital for Cl3 with 1.9971 electrons

21. A lone pair orbital for Cl3 with 1.9728 electrons
__made from a s0.07 p3 hybrid

22. A lone pair orbital for Cl3 with 1.9636 electrons

23. A lone pair orbital for Cl5 with 1.9970 electrons

24. A lone pair orbital for Cl5 with 1.9725 electrons
__made from a s0.06 p3 hybrid

25. A lone pair orbital for Cl5 with 1.9635 electrons

-With core pairs on: C 1 F 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 5 Cl 5 Cl 5 Cl 5 Cl 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, 18, for F2 with the antibonding acceptor orbital, 115, for C1-H4 is 38.0 kJ/mol.

The interaction of the third lone pair donor orbital, 19, for F2 with the antibonding acceptor orbital, 114, for C1-Cl3 is 45.2 kJ/mol.

The interaction of the third lone pair donor orbital, 19, for F2 with the antibonding acceptor orbital, 116, for C1-Cl5 is 43.7 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for Cl3 with the antibonding acceptor orbital, 115, for C1-H4 is 21.0 kJ/mol.

The interaction of the third lone pair donor orbital, 22, for Cl3 with the antibonding acceptor orbital, 113, for C1-F2 is 44.6 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for Cl5 with the antibonding acceptor orbital, 115, for C1-H4 is 21.4 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for Cl5 with the antibonding acceptor orbital, 113, for C1-F2 is 44.6 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 ----- 1.908

28 ----- 0.470

27 ----- -0.886

26 ----- -1.977

25 -^-v- -7.922

24 -^-v- -8.218
23 -^-v- -8.275

22 -^-v- -8.819

21 -^-v- -10.08
20 -^-v- -10.17

19 -^-v- -12.98

18 -^-v- -13.22

17 -^-v- -14.13

16 -^-v- -16.94

15 -^-v- -21.17

14 -^-v- -22.75

13 -^-v- -31.40

12 -^-v- -190.9 11 -^-v- -190.9 10 -^-v- -190.9 9 -^-v- -190.9

8 -^-v- -191.3
7 -^-v- -191.3

6 -^-v- -249.3 5 -^-v- -249.3

4 -^-v- -272.1

3 -^-v- -656.9

2 -^-v- -2730. 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 = -1059.0821895579 Hartrees