## NH3Cl+

 H3 \ H5 - N1 - H2 / Cl4
The ion charge is 1.

## Atomic Charges and Dipole Moment

N1 charge=-1.032
H2 charge= 0.569
H3 charge= 0.569
CL4 charge= 0.322
H5 charge= 0.571
with a dipole moment of 5.62620 Debye

## Bond Lengths:

between N1 and H2: distance=1.040 ang___ between N1 and H3: distance=1.040 ang___
between N1 and CL4: distance=1.780 ang___ between N1 and H5: distance=1.040 ang___

## Bond Angles:

for H3-N1-H2: angle=109.7 deg___ for CL4-N1-H2: angle=109.1 deg___
for H5-N1-H2: angle=109.8 deg___

## Bond Orders (Mulliken):

between N1 and H2: order=0.814___ between N1 and H3: order=0.814___
between N1 and CL4: order=0.841___ between N1 and H5: order=0.814___

## 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 1.9986 electrons
__has 73.94% N 1 character in a sp2.78 hybrid
__has 26.06% H 2 character in a s orbital

2. A bonding orbital for N1-H3 with 1.9986 electrons
__has 73.94% N 1 character in a sp2.79 hybrid
__has 26.06% H 3 character in a s orbital

3. A bonding orbital for N1-Cl4 with 1.9977 electrons
__has 64.68% N 1 character in a s0.80 p3 hybrid
__has 35.32% Cl 4 character in a s0.21 p3 hybrid

4. A bonding orbital for N1-H5 with 1.9986 electrons
__has 73.95% N 1 character in a sp2.78 hybrid
__has 26.05% H 5 character in a s orbital

11. A lone pair orbital for Cl4 with 1.9995 electrons

12. A lone pair orbital for Cl4 with 1.9885 electrons
__made from a p-pi orbital ( 99.97% p)

13. A lone pair orbital for Cl4 with 1.9885 electrons
__made from a p-pi orbital ( 99.97% p)

-With core pairs on: N 1 Cl 4 Cl 4 Cl 4 Cl 4 Cl 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.

17 ----- -4.642 16 ----- -4.647

15 ----- -6.130

14 ----- -9.986

13 -^-v- -14.33 12 -^-v- -14.34

11 -^-v- -19.49

10 -^-v- -21.44 9 -^-v- -21.45

8 -^-v- -26.82

7 -^-v- -32.23

6 -^-v- -197.6 5 -^-v- -197.6

4 -^-v- -198.4

3 -^-v- -256.2

2 -^-v- -388.3

1 -^-v- -2737.

## 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 = -516.4952108367 Hartrees