NH3F+, Fluorammonium ion

 H3 \ H5 - N1 - H2 / F4
The ion charge is 1.

Atomic Charges and Dipole Moment

N1 charge=-0.406
H2 charge= 0.451
H3 charge= 0.451
F4 charge= 0.051
H5 charge= 0.451
with a dipole moment of 4.96446 Debye

Bond Lengths:

between N1 and H2: distance=1.044 ang___ between N1 and H3: distance=1.044 ang___
between N1 and F4: distance=1.393 ang___ between N1 and H5: distance=1.045 ang___

Bond Angles:

for H3-N1-H2: angle=111.6 deg___ for F4-N1-H2: angle=107.2 deg___
for H5-N1-H2: angle=111.6 deg___

Bond Orders (Mulliken):

between N1 and H2: order=0.805___ between N1 and H3: order=0.805___
between N1 and F4: order=0.858___ between N1 and H5: order=0.804___

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-H2 with 1.9975 electrons
__has 73.47% N 1 character in a sp2.70 hybrid
__has 26.53% H 2 character in a s orbital

2. A bonding orbital for N1-H3 with 1.9975 electrons
__has 73.46% N 1 character in a sp2.70 hybrid
__has 26.54% H 3 character in a s orbital

3. A bonding orbital for N1-F4 with 1.9980 electrons
__has 43.16% N 1 character in a s0.71 p3 hybrid
__has 56.84% F 4 character in a s0.41 p3 hybrid

4. A bonding orbital for N1-H5 with 1.9975 electrons
__has 73.47% N 1 character in a sp2.69 hybrid
__has 26.53% H 5 character in a s orbital

7. A lone pair orbital for F4 with 1.9987 electrons

8. A lone pair orbital for F4 with 1.9895 electrons
__made from a p-pi orbital ( 99.98% p)

9. A lone pair orbital for F4 with 1.9894 electrons
__made from a p-pi orbital ( 99.98% p)

-With core pairs on: N 1 F 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.

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.

13 ----- -5.118 12 ----- -5.123

11 ----- -6.821

10 ----- -9.688

9 -^-v- -17.08 8 -^-v- -17.09

7 -^-v- -22.12

6 -^-v- -22.76 5 -^-v- -22.76

4 -^-v- -30.83

3 -^-v- -39.07

2 -^-v- -390.0

1 -^-v- -664.5

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 = -156.0887488677 Hartrees