CF3+

F3
\\
C1 = F2
//
F4
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= 0.814
F2 charge= 0.062
F3 charge= 0.061
F4 charge= 0.061
with a dipole moment of 0.00452 Debye

Bond Lengths:

between C1 and F2: distance=1.256 ang___ between C1 and F3: distance=1.255 ang___
between C1 and F4: distance=1.256 ang___

Bond Angles:

for F3-C1-F2: angle=119.9 deg___ for F4-C1-F2: angle=120.1 deg___

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Bond Orders (Mulliken):

between C1 and F2: order=1.413___ between C1 and F3: order=1.413___
between C1 and F4: order=1.413___

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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 1.9960 electrons
__has 30.31% C 1 character in a sp1.99 hybrid
__has 69.69% F 2 character in a sp2.99 hybrid

2. A bonding orbital for C1-F3 with 1.9960 electrons
__has 30.29% C 1 character in a sp1.99 hybrid
__has 69.71% F 3 character in a sp2.98 hybrid

3. A bonding orbital for C1-F4 with 1.9995 electrons
__has 8.83% C 1 character in a p-pi orbital ( 97.90% p 2.10% d)
__has 91.17% F 4 character in a p-pi orbital ( 99.91% p 0.09% d)

4. A bonding orbital for C1-F4 with 1.9960 electrons
__has 30.31% C 1 character in a sp1.99 hybrid
__has 69.69% F 4 character in a sp2.99 hybrid

9. A lone pair orbital for F2 with 1.9863 electrons
__made from a sp0.33 hybrid

10. A lone pair orbital for F2 with 1.9454 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

11. A lone pair orbital for F2 with 1.8478 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

12. A lone pair orbital for F3 with 1.9863 electrons
__made from a sp0.33 hybrid

13. A lone pair orbital for F3 with 1.9455 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

14. A lone pair orbital for F3 with 1.8476 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

15. A lone pair orbital for F4 with 1.9863 electrons
__made from a sp0.33 hybrid

16. A lone pair orbital for F4 with 1.9454 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

95. A antibonding orbital for C1-F4 with 0.2823 electrons
__has 91.17% C 1 character in a p-pi orbital ( 97.90% p 2.10% d)
__has 8.83% F 4 character in a p-pi orbital ( 99.91% p 0.09% d)

-With core pairs on: C 1 F 2 F 3 F 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, 10, for F2 with the antibonding acceptor orbital, 94, for C1-F3 is 80.0 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for F2 with the second antibonding acceptor orbital, 96, for C1-F4 is 80.1 kJ/mol.

The interaction of the third lone pair donor orbital, 11, for F2 with the antibonding acceptor orbital, 95, for C1-F4 is 325. kJ/mol.

The interaction of the second lone pair donor orbital, 13, for F3 with the antibonding acceptor orbital, 93, for C1-F2 is 80.1 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for F3 with the second antibonding acceptor orbital, 96, for C1-F4 is 80.1 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for F3 with the antibonding acceptor orbital, 95, for C1-F4 is 325. kJ/mol.

The interaction of the second lone pair donor orbital, 16, for F4 with the antibonding acceptor orbital, 93, for C1-F2 is 80.1 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for F4 with the antibonding acceptor orbital, 94, for C1-F3 is 80.0 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.

20 ----- -3.461
19 ----- -3.481


18 ----- -8.249


17 ----- -12.41


16 -^-v- -19.68


15 -^-v- -20.85 14 -^-v- -20.86

13 -^-v- -21.10 12 -^-v- -21.10


11 -^-v- -24.20

10 -^-v- -25.15 9 -^-v- -25.15


8 -^-v- -26.81


7 -^-v- -41.69
6 -^-v- -41.70


5 -^-v- -43.95


4 -^-v- -284.2


3 -^-v- -667.4 2 -^-v- -667.4 1 -^-v- -667.4

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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 = -337.3693389183 Hartrees

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