## HOSiH2-

 H3 | H4 - SI1 - O2 | H5
The ion charge is -1.

## Atomic Charges and Dipole Moment

SI1 charge=-0.462
O2 charge=-0.474
H3 charge=-0.114
H4 charge=-0.119
H5 charge= 0.170
with a dipole moment of 2.09474 Debye

## Bond Lengths:

between SI1 and O2: distance=1.811 ang___ between SI1 and H3: distance=1.572 ang___
between SI1 and H4: distance=1.575 ang___ between SI1 and H5: distance=2.251 ang___
between O2 and H5: distance=0.971 ang___

## Bond Angles:

for H3-SI1-O2: angle=98.25 deg___ for H4-SI1-O2: angle=99.09 deg___
for H5-O2-SI1: angle=103.8 deg___

## Bond Orders (Mulliken):

between SI1 and O2: order=0.299___ between SI1 and H3: order=0.905___
between SI1 and H4: order=0.899___ between SI1 and H5: order=0.080___
between O2 and H5: order=0.892___

## 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-O2 with 1.9939 electrons
__has 13.30% Si 1 character in a s0.50 p3 d0.08 hybrid
__has 86.70% O 2 character in a sp1.70 hybrid

2. A bonding orbital for Si1-H3 with 1.9842 electrons
__has 33.73% Si 1 character in a s0.57 p3 hybrid
__has 66.27% H 3 character in a s orbital

3. A bonding orbital for Si1-H4 with 1.9845 electrons
__has 33.63% Si 1 character in a s0.56 p3 hybrid
__has 66.37% H 4 character in a s orbital

4. A bonding orbital for O2-H5 with 1.9924 electrons
__has 72.17% O 2 character in a s0.68 p3 hybrid
__has 27.83% H 5 character in a s orbital

11. A lone pair orbital for Si1 with 1.9926 electrons

12. A lone pair orbital for O2 with 1.9937 electrons

13. A lone pair orbital for O2 with 1.9714 electrons

-With core pairs on:Si 1 Si 1 Si 1 Si 1 Si 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 bonding donor orbital, 2, for Si1-H3 with the antibonding acceptor orbital, 70, for Si1-O2 is 20.1 kJ/mol.

The interaction of bonding donor orbital, 3, for Si1-H4 with the antibonding acceptor orbital, 70, for Si1-O2 is 20.1 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.

17 ----- 8.116
16 ----- 7.314

15 ----- 6.113

14 ----- 4.496

13 -^-v- 1.377

12 -^-v- -0.535

11 -^-v- -2.293

10 -^-v- -2.695

9 -^-v- -4.455

8 -^-v- -6.829

7 -^-v- -18.14

6 -^-v- -87.52
5 -^-v- -87.61
4 -^-v- -87.67

3 -^-v- -129.9

2 -^-v- -500.1

1 -^-v- -1765.

## 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 = -366.6016739239 Hartrees