CF3CF3, hexafluoroethane, perfluoroethane

F3F8F7
\ | /
F5 - C1 - C2
/ \
F4F6
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= 0.345
C2 charge= 0.340
F3 charge=-0.115
F4 charge=-0.114
F5 charge=-0.114
F6 charge=-0.114
F7 charge=-0.113
F8 charge=-0.113
with a dipole moment of 0.00019 Debye

Bond Lengths:

between C1 and C2: distance=1.575 ang___ between C1 and F3: distance=1.355 ang___
between C1 and F4: distance=1.355 ang___ between C1 and F5: distance=1.355 ang___
between C2 and F6: distance=1.355 ang___ between C2 and F7: distance=1.355 ang___
between C2 and F8: distance=1.355 ang___

Bond Angles:

for F3-C1-C2: angle=109.8 deg___ for F4-C1-C2: angle=109.9 deg___
for F5-C1-C2: angle=109.9 deg___ for F6-C2-C1: angle=109.8 deg___
for F7-C2-C1: angle=109.9 deg___ for F8-C2-C1: angle=109.9 deg___

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Bond Orders (Mulliken):

between C1 and C2: order=0.932___ between C1 and F3: order=1.101___
between C1 and F4: order=1.101___ between C1 and F5: order=1.102___
between C2 and F6: order=1.101___ between C2 and F7: order=1.101___
between C2 and F8: order=1.101___

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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 1.9783 electrons
__has 50.00% C 1 character in a sp2.70 hybrid
__has 50.00% C 2 character in a sp2.70 hybrid

2. A bonding orbital for C1-F3 with 1.9941 electrons
__has 29.71% C 1 character in a s0.97 p3 hybrid
__has 70.29% F 3 character in a s0.94 p3 hybrid

3. A bonding orbital for C1-F4 with 1.9941 electrons
__has 29.71% C 1 character in a s0.97 p3 hybrid
__has 70.29% F 4 character in a s0.94 p3 hybrid

4. A bonding orbital for C1-F5 with 1.9941 electrons
__has 29.71% C 1 character in a s0.97 p3 hybrid
__has 70.29% F 5 character in a s0.94 p3 hybrid

5. A bonding orbital for C2-F6 with 1.9941 electrons
__has 29.71% C 2 character in a s0.97 p3 hybrid
__has 70.29% F 6 character in a s0.94 p3 hybrid

6. A bonding orbital for C2-F7 with 1.9941 electrons
__has 29.71% C 2 character in a s0.97 p3 hybrid
__has 70.29% F 7 character in a s0.94 p3 hybrid

7. A bonding orbital for C2-F8 with 1.9941 electrons
__has 29.71% C 2 character in a s0.97 p3 hybrid
__has 70.29% F 8 character in a s0.94 p3 hybrid

16. A lone pair orbital for F3 with 1.9916 electrons
__made from a sp0.31 hybrid

17. A lone pair orbital for F3 with 1.9608 electrons
__made from a p3 hybrid

18. A lone pair orbital for F3 with 1.9554 electrons
__made from a p-pi orbital ( 99.97% p)

19. A lone pair orbital for F4 with 1.9916 electrons
__made from a sp0.31 hybrid

20. A lone pair orbital for F4 with 1.9607 electrons
__made from a p3 hybrid

21. A lone pair orbital for F4 with 1.9555 electrons
__made from a p-pi orbital ( 99.97% p)

22. A lone pair orbital for F5 with 1.9916 electrons
__made from a sp0.31 hybrid

23. A lone pair orbital for F5 with 1.9607 electrons
__made from a p3 hybrid

24. A lone pair orbital for F5 with 1.9555 electrons
__made from a p-pi orbital ( 99.97% p)

25. A lone pair orbital for F6 with 1.9916 electrons
__made from a sp0.31 hybrid

26. A lone pair orbital for F6 with 1.9608 electrons
__made from a p3 hybrid

27. A lone pair orbital for F6 with 1.9554 electrons
__made from a p-pi orbital ( 99.97% p)

28. A lone pair orbital for F7 with 1.9916 electrons
__made from a sp0.31 hybrid

29. A lone pair orbital for F7 with 1.9607 electrons
__made from a p3 hybrid

30. A lone pair orbital for F7 with 1.9555 electrons
__made from a p-pi orbital ( 99.97% p)

31. A lone pair orbital for F8 with 1.9916 electrons
__made from a sp0.31 hybrid

32. A lone pair orbital for F8 with 1.9607 electrons
__made from a p3 hybrid

33. A lone pair orbital for F8 with 1.9555 electrons
__made from a p-pi orbital ( 99.97% p)

186. A antibonding orbital for C1-C2 with 0.1072 electrons
__has 50.00% C 1 character in a sp2.70 hybrid
__has 50.00% C 2 character in a sp2.70 hybrid

-With core pairs on: C 1 C 2 F 3 F 4 F 5 F 6 F 7 F 8 -

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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, 17, for F3 with the antibonding acceptor orbital, 186, for C1-C2 is 46.9 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for F3 with the antibonding acceptor orbital, 188, for C1-F4 is 20.2 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for F3 with the antibonding acceptor orbital, 189, for C1-F5 is 20.2 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for F3 with the antibonding acceptor orbital, 188, for C1-F4 is 54.8 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for F3 with the antibonding acceptor orbital, 189, for C1-F5 is 54.8 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for F4 with the antibonding acceptor orbital, 186, for C1-C2 is 47.0 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for F4 with the antibonding acceptor orbital, 189, for C1-F5 is 20.6 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for F4 with the antibonding acceptor orbital, 187, for C1-F3 is 55.1 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for F4 with the antibonding acceptor orbital, 189, for C1-F5 is 54.4 kJ/mol.

The interaction of the second lone pair donor orbital, 23, for F5 with the antibonding acceptor orbital, 186, for C1-C2 is 47.0 kJ/mol.

The interaction of the second lone pair donor orbital, 23, for F5 with the antibonding acceptor orbital, 188, for C1-F4 is 20.6 kJ/mol.

The interaction of the third lone pair donor orbital, 24, for F5 with the antibonding acceptor orbital, 187, for C1-F3 is 55.2 kJ/mol.

The interaction of the third lone pair donor orbital, 24, for F5 with the antibonding acceptor orbital, 188, for C1-F4 is 54.4 kJ/mol.

The interaction of the second lone pair donor orbital, 26, for F6 with the antibonding acceptor orbital, 186, for C1-C2 is 46.9 kJ/mol.

The interaction of the second lone pair donor orbital, 26, for F6 with the antibonding acceptor orbital, 191, for C2-F7 is 20.2 kJ/mol.

The interaction of the second lone pair donor orbital, 26, for F6 with the antibonding acceptor orbital, 192, for C2-F8 is 20.3 kJ/mol.

The interaction of the third lone pair donor orbital, 27, for F6 with the antibonding acceptor orbital, 191, for C2-F7 is 54.9 kJ/mol.

The interaction of the third lone pair donor orbital, 27, for F6 with the antibonding acceptor orbital, 192, for C2-F8 is 54.8 kJ/mol.

The interaction of the second lone pair donor orbital, 29, for F7 with the antibonding acceptor orbital, 186, for C1-C2 is 47.0 kJ/mol.

The interaction of the second lone pair donor orbital, 29, for F7 with the antibonding acceptor orbital, 192, for C2-F8 is 20.6 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for F7 with the antibonding acceptor orbital, 190, for C2-F6 is 55.2 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for F7 with the antibonding acceptor orbital, 192, for C2-F8 is 54.3 kJ/mol.

The interaction of the second lone pair donor orbital, 32, for F8 with the antibonding acceptor orbital, 186, for C1-C2 is 47.0 kJ/mol.

The interaction of the second lone pair donor orbital, 32, for F8 with the antibonding acceptor orbital, 191, for C2-F7 is 20.6 kJ/mol.

The interaction of the third lone pair donor orbital, 33, for F8 with the antibonding acceptor orbital, 190, for C2-F6 is 55.1 kJ/mol.

The interaction of the third lone pair donor orbital, 33, for F8 with the antibonding acceptor orbital, 191, for C2-F7 is 54.4 kJ/mol.

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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.

37 ----- 1.620

36 ----- 1.308


35 ----- -0.378
34 ----- -0.394


33 -^-v- -10.03

32 -^-v- -10.70

31 -^-v- -10.87

30 -^-v- -11.05 29 -^-v- -11.06

28 -^-v- -11.72 27 -^-v- -11.73

26 -^-v- -12.13 25 -^-v- -12.14

24 -^-v- -12.46 23 -^-v- -12.46

22 -^-v- -12.70


21 -^-v- -15.44 20 -^-v- -15.44

19 -^-v- -16.18 18 -^-v- -16.19

17 -^-v- -16.51


16 -^-v- -17.83


15 -^-v- -20.18


14 -^-v- -31.43 13 -^-v- -31.43

12 -^-v- -31.69 11 -^-v- -31.70


10 -^-v- -33.56

9 -^-v- -34.15


8 -^-v- -274.4 7 -^-v- -274.4


6 -^-v- -657.8 5 -^-v- -657.8 4 -^-v- -657.8 3 -^-v- -657.8 2 -^-v- -657.8 1 -^-v- -657.8

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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 = -675.5530391765 Hartrees

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