## NF+ ion

 F1 = N2
The ion charge is 1. The multiplicity is 2.

## Atomic Charges and Dipole Moment

F1 charge=
N2 charge=
with a dipole moment of 0 Debye

## Bond Lengths:

between F1 and N2: distance=1.233 ang___

## Bond Orders (Mulliken):

between F1 and N2: order=1.405___

## 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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for F1-N2 with 1.0000 electrons
__has 66.38% F 1 character in a s0.60 p3 hybrid
__has 33.62% N 2 character in a s0.45 p3 hybrid

2. A bonding orbital for F1-N2 with 1.0000 electrons
__has 86.01% F 1 character in a p-pi orbital ( 99.89% p 0.11% d)
__has 13.99% N 2 character in a p-pi orbital ( 98.60% p 1.40% d)

5. A lone pair orbital for F1 with 0.9994 electrons

6. A lone pair orbital for F1 with 0.9986 electrons
__made from a p-pi orbital ( 99.96% p)

7. A lone pair orbital for N2 with 0.9998 electrons

8. A lone pair orbital for N2 with 0.9992 electrons
__made from a p-pi orbital ( 99.96% p)

-With core pairs on: F 1 N 2 -

#### Up Electrons

1. A bonding orbital for F1-N2 with 1.0000 electrons
__has 68.86% F 1 character in a s0.71 p3 hybrid
__has 31.14% N 2 character in a s0.61 p3 hybrid

4. A lone pair orbital for F1 with 0.9993 electrons

5. A lone pair orbital for F1 with 0.9243 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

6. A lone pair orbital for F1 with 0.9003 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

7. A lone pair orbital for N2 with 0.9999 electrons

-With core pairs on: F 1 N 2 -

## 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. Only the spin up electron orbital energies are given.

4 ----- 3 ----- 2 ----- 1 -----

## 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 = Hartrees