## SiH3Cl, chlorosilane

 H3 \ CL5 - SI1 - H2 / 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

SI1 charge= 0.573
H2 charge=-0.101
H3 charge=-0.102
H4 charge=-0.102
CL5 charge=-0.267
with a dipole moment of 1.89361 Debye

## Bond Lengths:

between SI1 and H2: distance=1.501 ang___ between SI1 and H3: distance=1.501 ang___
between SI1 and H4: distance=1.501 ang___ between SI1 and CL5: distance=2.096 ang___

## Bond Angles:

for H3-SI1-H2: angle=110.7 deg___ for H4-SI1-H2: angle=110.7 deg___
for CL5-SI1-H2: angle=108.2 deg___

## Bond Orders (Mulliken):

between SI1 and H2: order=0.948___ between SI1 and H3: order=0.948___
between SI1 and H4: order=0.948___ between SI1 and CL5: order=0.822___

## 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-H2 with 1.9830 electrons
__has 40.43% Si 1 character in a sp2.75 hybrid
__has 59.57% H 2 character in a s orbital

2. A bonding orbital for Si1-H3 with 1.9830 electrons
__has 40.43% Si 1 character in a sp2.75 hybrid
__has 59.57% H 3 character in a s orbital

3. A bonding orbital for Si1-H4 with 1.9830 electrons
__has 40.43% Si 1 character in a sp2.75 hybrid
__has 59.57% H 4 character in a s orbital

4. A bonding orbital for Si1-Cl5 with 1.9895 electrons
__has 24.99% Si 1 character in a s0.83 p3 d0.10 hybrid
__has 75.01% Cl 5 character in a s0.84 p3 hybrid

15. A lone pair orbital for Cl5 with 1.9954 electrons

16. A lone pair orbital for Cl5 with 1.9653 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

17. A lone pair orbital for Cl5 with 1.9652 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

-With core pairs on:Si 1 Si 1 Si 1 Si 1 Si 1 Cl 5 Cl 5 Cl 5 Cl 5 Cl 5 -

#### 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 Si1-H2 with the antibonding acceptor orbital, 80, for Si1-Cl5 is 23.3 kJ/mol.

The interaction of bonding donor orbital, 2, for Si1-H3 with the antibonding acceptor orbital, 80, for Si1-Cl5 is 23.4 kJ/mol.

The interaction of bonding donor orbital, 3, for Si1-H4 with the antibonding acceptor orbital, 80, for Si1-Cl5 is 23.3 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for Cl5 with the antibonding acceptor orbital, 78, for Si1-H3 is 33.0 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for Cl5 with the antibonding acceptor orbital, 77, for Si1-H2 is 23.5 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for Cl5 with the antibonding acceptor orbital, 79, for Si1-H4 is 26.2 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.

21 ----- 1.066

20 ----- 0.604
19 ----- 0.595

18 ----- -1.374

17 -^-v- -7.627 16 -^-v- -7.630

15 -^-v- -9.427 14 -^-v- -9.431

13 -^-v- -9.748

12 -^-v- -13.71

11 -^-v- -20.48

10 -^-v- -95.26 9 -^-v- -95.26

8 -^-v- -95.41

7 -^-v- -137.6

6 -^-v- -190.0 5 -^-v- -190.0

4 -^-v- -190.3

3 -^-v- -248.4

2 -^-v- -1773.

1 -^-v- -2729.

## 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 = -751.6009949715 Hartrees