CO2F-

 F3 \ C1 = O2 // O4
The ion charge is -1.

Atomic Charges and Dipole Moment

C1 charge= 0.902
O2 charge=-0.704
F3 charge=-0.494
O4 charge=-0.704
with a dipole moment of 0.43387 Debye

Bond Lengths:

between C1 and O2: distance=1.236 ang___ between C1 and F3: distance=1.558 ang___
between C1 and O4: distance=1.236 ang___ between O2 and F3: distance=2.307 ang___
between O2 and O4: distance=2.310 ang___ between F3 and O4: distance=2.307 ang___

Bond Angles:

for F3-C1-O2: angle=110.7 deg___ for O4-C1-O2: angle=138.4 deg___

Bond Orders (Mulliken):

between C1 and O2: order=1.801___ between C1 and F3: order=0.617___
between C1 and O4: order=1.801___ between O2 and F3: order=-0.058___
between O2 and O4: order=-0.108___ between F3 and O4: order=-0.058___

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-O2 with 1.9950 electrons
__has 35.51% C 1 character in a sp1.47 hybrid
__has 64.49% O 2 character in a sp1.84 hybrid

2. A bonding orbital for C1-O2 with 1.9982 electrons
__has 19.21% C 1 character in a p-pi orbital ( 99.16% p 0.84% d)
__has 80.79% O 2 character in a p-pi orbital ( 99.85% p 0.15% d)

3. A bonding orbital for C1-F3 with 1.9928 electrons
__has 21.56% C 1 character in a s0.73 p3 hybrid
__has 78.44% F 3 character in a s0.65 p3 hybrid

4. A bonding orbital for C1-O4 with 1.9950 electrons
__has 35.51% C 1 character in a sp1.47 hybrid
__has 64.49% O 4 character in a sp1.84 hybrid

9. A lone pair orbital for O2 with 1.9730 electrons

10. A lone pair orbital for O2 with 1.8539 electrons

11. A lone pair orbital for F3 with 1.9930 electrons

12. A lone pair orbital for F3 with 1.9904 electrons
__made from a p-pi orbital ( 99.99% p)

13. A lone pair orbital for F3 with 1.9724 electrons
__made from a p-pi orbital ( 99.99% p)

14. A lone pair orbital for O4 with 1.9730 electrons

15. A lone pair orbital for O4 with 1.8539 electrons

16. A lone pair orbital for O4 with 1.6786 electrons
__made from a p-pi orbital ( 99.85% p 0.15% d)

94. A antibonding orbital for C1-O2 with 0.3342 electrons
__has 80.79% C 1 character in a p-pi orbital ( 99.16% p 0.84% d)
__has 19.21% O 2 character in a p-pi orbital ( 99.85% p 0.15% d)

95. A antibonding orbital for C1-F3 with 0.2377 electrons
__has 78.44% C 1 character in a s0.73 p3 hybrid
__has 21.56% F 3 character in a s0.65 p3 hybrid

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

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 lone pair donor orbital, 9, for O2 with the antibonding acceptor orbital, 96, for C1-O4 is 44.3 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for O2 with the antibonding acceptor orbital, 95, for C1-F3 is 277. kJ/mol.

The interaction of the second lone pair donor orbital, 10, for O2 with the antibonding acceptor orbital, 96, for C1-O4 is 68.0 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for F3 with the second antibonding acceptor orbital, 94, for C1-O2 is 57.9 kJ/mol.

The interaction of lone pair donor orbital, 14, for O4 with the antibonding acceptor orbital, 93, for C1-O2 is 44.3 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for O4 with the antibonding acceptor orbital, 93, for C1-O2 is 68.0 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for O4 with the antibonding acceptor orbital, 95, for C1-F3 is 277. kJ/mol.

The interaction of the third lone pair donor orbital, 16, for O4 with the second antibonding acceptor orbital, 94, for C1-O2 is 706. 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.

20 ----- 9.467 19 ----- 9.381

18 ----- 6.774

17 ----- 5.795

16 -^-v- -0.513

15 -^-v- -1.376

14 -^-v- -1.755

13 -^-v- -2.708

12 -^-v- -3.030

11 -^-v- -5.197

10 -^-v- -5.356

9 -^-v- -5.785

8 -^-v- -7.507

7 -^-v- -18.96

6 -^-v- -20.18

5 -^-v- -22.49

4 -^-v- -264.6

3 -^-v- -500.3 2 -^-v- -500.3

1 -^-v- -648.6

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 = -288.6113617892 Hartrees