CCl2F+

CL3
\\
C1 - F2
//
CL4
The ion charge is 1.

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= 0.117
F2 charge= 0.112
CL3 charge= 0.386
CL4 charge= 0.384
with a dipole moment of 0.79471 Debye

Bond Lengths:

between C1 and F2: distance=1.292 ang___ between C1 and CL3: distance=1.654 ang___
between C1 and CL4: distance=1.655 ang___ between F2 and CL3: distance=2.530 ang___
between F2 and CL4: distance=2.530 ang___ between CL3 and CL4: distance=2.928 ang___

Bond Angles:

for CL3-C1-F2: angle=117.8 deg___ for CL4-C1-F2: angle=117.7 deg___

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Bond Orders (Mulliken):

between C1 and F2: order=1.115___ between C1 and CL3: order=1.396___
between C1 and CL4: order=1.396___ between F2 and CL3: order=-0.063___
between F2 and CL4: order=-0.063___ between CL3 and CL4: order=-0.090___

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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. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

Hybridization in the Best Lewis Structure

1. A bonding orbital for C1-F2 with 1.9970 electrons
__has 29.26% C 1 character in a sp2.42 hybrid
__has 70.74% F 2 character in a sp2.43 hybrid

2. A bonding orbital for C1-Cl3 with 1.9983 electrons
__has 14.43% C 1 character in a p-pi orbital ( 99.22% p 0.78% d)
__has 85.57% Cl 3 character in a p-pi orbital ( 99.71% p 0.29% d)

3. A bonding orbital for C1-Cl3 with 1.9914 electrons
__has 52.04% C 1 character in a sp1.81 hybrid
__has 47.96% Cl 3 character in a s0.50 p3 hybrid

4. A bonding orbital for C1-Cl4 with 1.9914 electrons
__has 52.06% C 1 character in a sp1.81 hybrid
__has 47.94% Cl 4 character in a s0.50 p3 hybrid

17. A lone pair orbital for F2 with 1.9844 electrons
__made from a sp0.40 hybrid

18. A lone pair orbital for F2 with 1.9565 electrons
__made from a p-pi orbital ( 99.95% p)

19. A lone pair orbital for F2 with 1.8593 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

20. A lone pair orbital for Cl3 with 1.9883 electrons
__made from a sp0.16 hybrid

21. A lone pair orbital for Cl3 with 1.9381 electrons
__made from a p3 hybrid

22. A lone pair orbital for Cl4 with 1.9883 electrons
__made from a sp0.16 hybrid

23. A lone pair orbital for Cl4 with 1.9383 electrons
__made from a p3 hybrid

24. A lone pair orbital for Cl4 with 1.7631 electrons
__made from a p-pi orbital ( 99.73% p 0.27% d)

108. A antibonding orbital for C1-Cl3 with 0.3632 electrons
__has 85.57% C 1 character in a p-pi orbital ( 99.22% p 0.78% d)
__has 14.43% Cl 3 character in a p-pi orbital ( 99.71% p 0.29% d)

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

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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, 18, for F2 with the second antibonding acceptor orbital, 109, for C1-Cl3 is 55.4 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for F2 with the antibonding acceptor orbital, 110, for C1-Cl4 is 55.4 kJ/mol.

The interaction of the third lone pair donor orbital, 19, for F2 with the antibonding acceptor orbital, 108, for C1-Cl3 is 289. kJ/mol.

The interaction of the second lone pair donor orbital, 21, for Cl3 with the antibonding acceptor orbital, 107, for C1-F2 is 75.0 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for Cl3 with the antibonding acceptor orbital, 110, for C1-Cl4 is 46.3 kJ/mol.

The interaction of the second lone pair donor orbital, 23, for Cl4 with the antibonding acceptor orbital, 107, for C1-F2 is 74.8 kJ/mol.

The interaction of the second lone pair donor orbital, 23, for Cl4 with the second antibonding acceptor orbital, 109, for C1-Cl3 is 46.1 kJ/mol.

The interaction of the third lone pair donor orbital, 24, for Cl4 with the antibonding acceptor orbital, 108, for C1-Cl3 is 386. 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.

28 ----- -4.894

27 ----- -5.879


26 ----- -8.243


25 ----- -11.38


24 -^-v- -15.10

23 -^-v- -15.75

22 -^-v- -16.15

21 -^-v- -16.97

20 -^-v- -17.75


19 -^-v- -20.47

18 -^-v- -20.90

17 -^-v- -21.21


16 -^-v- -23.69


15 -^-v- -29.41


14 -^-v- -31.08


13 -^-v- -39.92


12 -^-v- -198.7
11 -^-v- -198.7

10 -^-v- -198.9 9 -^-v- -198.9

8 -^-v- -199.3 7 -^-v- -199.3


6 -^-v- -257.3 5 -^-v- -257.3


4 -^-v- -280.4


3 -^-v- -665.1


2 -^-v- -2738. 1 -^-v- -2738.

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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 = -1058.1176751923 Hartrees

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