## HF...NH3, HF ammonia complex

 H3 \ H5 - N1 H2 - F6 / H4
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

N1 charge=-0.818
H2 charge= 0.405
H3 charge= 0.317
H4 charge= 0.317
H5 charge= 0.317
F6 charge=-0.540
with a dipole moment of 5.18577 Debye

## Bond Lengths:

between N1 and H3: distance=1.025 ang___ between N1 and H4: distance=1.025 ang___
between N1 and H5: distance=1.025 ang___ between H2 and F6: distance=0.990 ang___

## Bond Angles:

for H3-N1-H2: angle=110.9 deg___ for H4-N1-H2: angle=110.6 deg___
for H5-N1-H2: angle=110.7 deg___ for F6-H2-N1: angle=179.8 deg___

## Bond Orders (Mulliken):

between N1 and H3: order=0.897___ between N1 and H4: order=0.897___
between N1 and H5: order=0.897___ between H2 and F6: order=0.747___

## 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 N1-H3 with 1.9997 electrons
__has 68.85% N 1 character in a sp2.86 hybrid
__has 31.15% H 3 character in a s orbital

2. A bonding orbital for N1-H4 with 1.9997 electrons
__has 68.85% N 1 character in a sp2.86 hybrid
__has 31.15% H 4 character in a s orbital

3. A bonding orbital for N1-H5 with 1.9997 electrons
__has 68.85% N 1 character in a sp2.86 hybrid
__has 31.15% H 5 character in a s orbital

4. A bonding orbital for H2-F6 with 1.9994 electrons
__has 18.08% H 2 character in a s orbital
__has 81.92% F 6 character in a sp2.72 hybrid

7. A lone pair orbital for N1 with 1.9263 electrons
__made from a s0.86 p3 hybrid

8. A lone pair orbital for F6 with 1.9985 electrons
__made from a p-pi orbital ( 99.98% p)

9. A lone pair orbital for F6 with 1.9985 electrons
__made from a p-pi orbital ( 99.98% p)

10. A lone pair orbital for F6 with 1.9975 electrons

-With core pairs on: N 1 F 6 -

#### 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 bonding donor orbital, 1, for N1-H3 with the antibonding acceptor orbital, 72, for H2-F6 is 2.76 kJ/mol.

The interaction of bonding donor orbital, 2, for N1-H4 with the antibonding acceptor orbital, 72, for H2-F6 is 2.84 kJ/mol.

The interaction of bonding donor orbital, 3, for N1-H5 with the antibonding acceptor orbital, 72, for H2-F6 is 2.80 kJ/mol.

The interaction of lone pair donor orbital, 7, for N1 with the antibonding acceptor orbital, 72, for H2-F6 is 220. 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.

14 ----- 4.818

13 ----- 2.618 12 ----- 2.615

11 ----- 0.238

10 -^-v- -7.628 9 -^-v- -7.629
8 -^-v- -7.698

7 -^-v- -11.54

6 -^-v- -12.68 5 -^-v- -12.68

4 -^-v- -22.35

3 -^-v- -27.11

2 -^-v- -378.1

1 -^-v- -653.1

## 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 = -157.0939851050 Hartrees