## HSiN

 H3 - SI1 E N2
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

SI1 charge= 0.670
N2 charge=-0.641
H3 charge=-0.029
with a dipole moment of 4.46885 Debye

## Bond Lengths:

between SI1 and N2: distance=1.589 ang___ between SI1 and H3: distance=1.506 ang___
between N2 and H3: distance=3.095 ang___

## Bond Angles:

for H3-SI1-N2: angle=179.8 deg___

## Bond Orders (Mulliken):

between SI1 and N2: order=2.819___ between SI1 and H3: order=0.921___
between N2 and H3: order=0.078___

## 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 Si1-N2 with 2.0000 electrons
__has 29.27% Si 1 character in a p-pi orbital ( 98.04% p 1.96% d)
__has 70.73% N 2 character in a p-pi orbital ( 99.81% p 0.19% d)

2. A bonding orbital for Si1-N2 with 2.0000 electrons
__has 29.27% Si 1 character in a p-pi orbital ( 98.04% p 1.96% d)
__has 70.73% N 2 character in a p-pi orbital ( 99.81% p 0.19% d)

3. A bonding orbital for Si1-N2 with 1.9944 electrons
__has 31.96% Si 1 character in a sp0.73 hybrid
__has 68.04% N 2 character in a sp2.65 hybrid

4. A bonding orbital for Si1-H3 with 1.9896 electrons
__has 43.48% Si 1 character in a sp1.36 hybrid
__has 56.52% H 3 character in a s orbital

11. A lone pair orbital for N2 with 1.9643 electrons

-With core pairs on:Si 1 Si 1 Si 1 Si 1 Si 1 N 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 bonding donor orbital, 4, for Si1-H3 with the third antibonding acceptor orbital, 60, for Si1-N2 is 27.7 kJ/mol.

The interaction of lone pair donor orbital, 11, for N2 with the antibonding acceptor orbital, 61, for Si1-H3 is 76.2 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.

15 ----- 2.329

14 ----- -2.819 13 ----- -2.821

12 ----- -3.216

11 -^-v- -6.820 10 -^-v- -6.821

9 -^-v- -7.699

8 -^-v- -12.76

7 -^-v- -18.72

6 -^-v- -95.19

5 -^-v- -95.48 4 -^-v- -95.48

3 -^-v- -137.7

2 -^-v- -377.6

1 -^-v- -1773.

## 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 = -344.7694214529 Hartrees