## NH3->O, Amine oxide

 H3 \ H5 - N1 - O2 / 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=-0.023
O2 charge=-0.641
H3 charge= 0.221
H4 charge= 0.222
H5 charge= 0.221
with a dipole moment of 5.52736 Debye

## Bond Lengths:

between N1 and O2: distance=1.372 ang___ between N1 and H3: distance=1.051 ang___
between N1 and H4: distance=1.051 ang___ between N1 and H5: distance=1.051 ang___

## Bond Angles:

for H3-N1-O2: angle=113.3 deg___ for H4-N1-O2: angle=113.3 deg___
for H5-N1-O2: angle=113.3 deg___

## Bond Orders (Mulliken):

between N1 and O2: order=0.760___ between N1 and H3: order=0.860___
between N1 and H4: order=0.861___ between N1 and H5: order=0.861___

## 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-O2 with 1.9983 electrons
__has 59.47% N 1 character in a sp2.20 hybrid
__has 40.53% O 2 character in a s0.45 p3 hybrid

2. A bonding orbital for N1-H3 with 1.9978 electrons
__has 69.30% N 1 character in a s0.90 p3 hybrid
__has 30.70% H 3 character in a s orbital

3. A bonding orbital for N1-H4 with 1.9978 electrons
__has 69.30% N 1 character in a s0.90 p3 hybrid
__has 30.70% H 4 character in a s orbital

4. A bonding orbital for N1-H5 with 1.9978 electrons
__has 69.30% N 1 character in a s0.90 p3 hybrid
__has 30.70% H 5 character in a s orbital

7. A lone pair orbital for O2 with 1.9965 electrons

8. A lone pair orbital for O2 with 1.9490 electrons
__made from a p-pi orbital ( 99.96% p)

9. A lone pair orbital for O2 with 1.9489 electrons
__made from a p-pi orbital ( 99.96% p)

-With core pairs on: N 1 O 2 -

#### 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 the second lone pair donor orbital, 8, for O2 with the antibonding acceptor orbital, 64, for N1-H3 is 26.4 kJ/mol.

The interaction of the second lone pair donor orbital, 8, for O2 with the antibonding acceptor orbital, 65, for N1-H4 is 60.0 kJ/mol.

The interaction of the third lone pair donor orbital, 9, for O2 with the antibonding acceptor orbital, 64, for N1-H3 is 35.8 kJ/mol.

The interaction of the third lone pair donor orbital, 9, for O2 with the antibonding acceptor orbital, 66, for N1-H5 is 55.5 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.

13 ----- 1.769 12 ----- 1.766 11 ----- 1.756

10 ----- -0.307

9 -^-v- -4.504 8 -^-v- -4.505

7 -^-v- -10.26

6 -^-v- -13.92 5 -^-v- -13.93

4 -^-v- -19.77

3 -^-v- -25.96

2 -^-v- -381.0

1 -^-v- -504.2

## 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 = -131.7396775381 Hartrees