## FCN

 F1 - C3 E N2
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

F1 charge=-0.054
N2 charge=-0.445
C3 charge= 0.499
with a dipole moment of 2.18149 Debye

## Bond Lengths:

between F1 and N2: distance=2.454 ang___ between F1 and C3: distance=1.283 ang___
between N2 and C3: distance=1.171 ang___

## Bond Angles:

for C3-F1-N2: angle=0.010 deg___

## Bond Orders (Mulliken):

between F1 and N2: order=0.060___ between F1 and C3: order=0.882___
between N2 and C3: order=2.856___

## 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 F1-C3 with 1.9990 electrons
__has 70.00% F 1 character in a sp2.65 hybrid
__has 30.00% C 3 character in a sp1.46 hybrid

2. A bonding orbital for N2-C3 with 1.9991 electrons
__has 56.63% N 2 character in a sp1.56 hybrid
__has 43.37% C 3 character in a sp0.68 hybrid

3. A bonding orbital for N2-C3 with 1.9974 electrons
__has 57.02% N 2 character in a p-pi orbital ( 99.57% p 0.43% d)
__has 42.98% C 3 character in a p-pi orbital ( 99.69% p 0.31% d)

4. A bonding orbital for N2-C3 with 1.9974 electrons
__has 57.02% N 2 character in a p-pi orbital ( 99.57% p 0.43% d)
__has 42.98% C 3 character in a p-pi orbital ( 99.69% p 0.31% d)

8. A lone pair orbital for F1 with 1.9838 electrons

9. A lone pair orbital for F1 with 1.9394 electrons
__made from a p-pi orbital ( 99.95% p)

10. A lone pair orbital for F1 with 1.9394 electrons
__made from a p-pi orbital ( 99.95% p)

11. A lone pair orbital for N2 with 1.9640 electrons

-With core pairs on: F 1 N 2 C 3 -

#### 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, 8, for F1 with the antibonding acceptor orbital, 70, for N2-C3 is 70.3 kJ/mol.

The interaction of the second lone pair donor orbital, 9, for F1 with the second antibonding acceptor orbital, 71, for N2-C3 is 146. kJ/mol.

The interaction of the third lone pair donor orbital, 10, for F1 with the third antibonding acceptor orbital, 72, for N2-C3 is 146. kJ/mol.

The interaction of lone pair donor orbital, 11, for N2 with the antibonding acceptor orbital, 69, for F1-C3 is 100. 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.

15 ----- 3.935

14 ----- -0.714 13 ----- -0.715

12 ----- -1.219

11 -^-v- -8.975 10 -^-v- -8.976

9 -^-v- -9.652

8 -^-v- -13.96 7 -^-v- -13.96

6 -^-v- -17.33

5 -^-v- -23.44

4 -^-v- -33.81

3 -^-v- -270.4

2 -^-v- -378.4

1 -^-v- -659.3

## 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 = -192.7120426786 Hartrees