## NH3- molecular anion

 H3 \ N1 - H2 / H4
The ion charge is -1. The multiplicity is 2.

## Atomic Charges and Dipole Moment

N1 charge=-1.138
H2 charge= 0.046
H3 charge= 0.046
H4 charge= 0.046
with a dipole moment of 1.66336 Debye

## Bond Lengths:

between N1 and H2: distance=1.099 ang___ between N1 and H3: distance=1.099 ang___
between N1 and H4: distance=1.099 ang___ between H2 and H3: distance=1.736 ang___
between H2 and H4: distance=1.737 ang___ between H3 and H4: distance=1.737 ang___

## Bond Angles:

for H3-N1-H2: angle=104.3 deg___ for H4-N1-H2: angle=104.4 deg___

## Bond Orders (Mulliken):

between N1 and H2: order=-1.086___ between N1 and H3: order=-1.084___
between N1 and H4: order=-1.087___ between H2 and H3: order=0.413___
between H2 and H4: order=0.414___ between H3 and H4: order=0.413___

## 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.

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 N1-H2 with 0.9528 electrons
__has 59.57% N 1 character in a s0.92 p3 hybrid
__has 40.43% H 2 character in a s orbital

2. A bonding orbital for N1-H3 with 0.9527 electrons
__has 59.53% N 1 character in a s0.92 p3 hybrid
__has 40.47% H 3 character in a s orbital

3. A bonding orbital for N1-H4 with 0.9528 electrons
__has 59.60% N 1 character in a s0.92 p3 hybrid
__has 40.40% H 4 character in a s orbital

5. A lone pair orbital for N1 with 0.9992 electrons
__made from a s0.89 p3 hybrid

6. A lone pair orbital for N1 with 0.8665 electrons

-With core pairs on: N 1 -

#### Up Electrons

1. A bonding orbital for N1-H2 with 0.9999 electrons
__has 67.91% N 1 character in a s0.90 p3 hybrid
__has 32.09% H 2 character in a s orbital

2. A bonding orbital for N1-H3 with 0.9999 electrons
__has 67.91% N 1 character in a s0.90 p3 hybrid
__has 32.09% H 3 character in a s orbital

3. A bonding orbital for N1-H4 with 0.9999 electrons
__has 67.92% N 1 character in a s0.90 p3 hybrid
__has 32.08% H 4 character in a s orbital

5. A lone pair orbital for N1 with 0.9990 electrons

-With core pairs on: N 1 -

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

10 ----- 12.81 9 ----- 12.80

8 ----- 9.245 7 ----- 9.238

6 -^--- 6.598

5 -^-v- 0.962

4 -^-v- -3.145 3 -^-v- -3.154

2 -^-v- -12.55

1 -^-v- -369.0

## 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 = -56.4450001876 Hartrees