## NF2- ion

 F3 \ N1 - F2
The ion charge is -1.

## Atomic Charges and Dipole Moment

N1 charge=-0.446
F2 charge=-0.276
F3 charge=-0.277
with a dipole moment of 0.77052 Debye

## Bond Lengths:

between N1 and F2: distance=1.545 ang___ between N1 and F3: distance=1.546 ang___

## Bond Angles:

for F3-N1-F2: angle=100.7 deg___

## Bond Orders (Mulliken):

between N1 and F2: order=0.498___ between N1 and F3: order=0.497___

## 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 N1-F2 with 1.9969 electrons
__has 23.73% N 1 character in a s0.20 p3 hybrid
__has 76.27% F 2 character in a s0.51 p3 hybrid

2. A bonding orbital for N1-F3 with 1.9969 electrons
__has 23.72% N 1 character in a s0.20 p3 hybrid
__has 76.28% F 3 character in a s0.51 p3 hybrid

6. A lone pair orbital for N1 with 1.9982 electrons

7. A lone pair orbital for N1 with 1.9957 electrons
__made from a p-pi orbital ( 99.99% p)

8. A lone pair orbital for F2 with 1.9992 electrons
__made from a p-pi orbital (100.00% p)

9. A lone pair orbital for F2 with 1.9990 electrons

10. A lone pair orbital for F2 with 1.9787 electrons

11. A lone pair orbital for F3 with 1.9992 electrons
__made from a p-pi orbital (100.00% p)

12. A lone pair orbital for F3 with 1.9990 electrons

13. A lone pair orbital for F3 with 1.9787 electrons

-With core pairs on: N 1 F 2 F 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 the third lone pair donor orbital, 10, for F2 with the antibonding acceptor orbital, 72, for N1-F3 is 41.2 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for F3 with the antibonding acceptor orbital, 71, for N1-F2 is 41.1 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.

17 ----- 13.13 16 ----- 13.05

15 ----- 5.566
14 ----- 5.161

13 -^-v- 2.765

12 -^-v- -1.672

11 -^-v- -2.059

10 -^-v- -2.262

9 -^-v- -3.309

8 -^-v- -3.851

7 -^-v- -5.307

6 -^-v- -10.57

5 -^-v- -21.13

4 -^-v- -22.19

3 -^-v- -372.4

2 -^-v- -648.4 1 -^-v- -648.4

## 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 = -254.4249095666 Hartrees