## SiH3O-, Hydroxysilane anion

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

## Atomic Charges and Dipole Moment

SI1 charge= 0.894
O2 charge=-0.965
H3 charge=-0.310
H4 charge=-0.309
H5 charge=-0.309
with a dipole moment of 1.90942 Debye

## Bond Lengths:

between SI1 and O2: distance=1.601 ang___ between SI1 and H3: distance=1.559 ang___
between SI1 and H4: distance=1.559 ang___ between SI1 and H5: distance=1.558 ang___

## Bond Angles:

for H3-SI1-O2: angle=117.8 deg___ for H4-SI1-O2: angle=117.7 deg___
for H5-SI1-O2: angle=117.7 deg___

## Bond Orders (Mulliken):

between SI1 and O2: order=1.320___ between SI1 and H3: order=0.871___
between SI1 and H4: order=0.871___ between SI1 and H5: order=0.871___

## 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.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for Si1-O2 with 1.9952 electrons
__has 19.39% Si 1 character in a sp2.06 hybrid
__has 80.61% O 2 character in a sp1.34 hybrid

2. A bonding orbital for Si1-H3 with 1.9816 electrons
__has 33.40% Si 1 character in a s0.89 p3 d0.06 hybrid
__has 66.60% H 3 character in a s orbital

3. A bonding orbital for Si1-H4 with 1.9816 electrons
__has 33.39% Si 1 character in a s0.89 p3 d0.06 hybrid
__has 66.61% H 4 character in a s orbital

4. A bonding orbital for Si1-H5 with 1.9816 electrons
__has 33.39% Si 1 character in a s0.89 p3 d0.06 hybrid
__has 66.61% H 5 character in a s orbital

11. A lone pair orbital for O2 with 1.9858 electrons

12. A lone pair orbital for O2 with 1.8922 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

13. A lone pair orbital for O2 with 1.8921 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

-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 the second lone pair donor orbital, 12, for O2 with the antibonding acceptor orbital, 72, for Si1-H4 is 67.8 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O2 with the antibonding acceptor orbital, 73, for Si1-H5 is 77.3 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for O2 with the antibonding acceptor orbital, 71, for Si1-H3 is 96.9 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for O2 with the antibonding acceptor orbital, 72, for Si1-H4 is 29.2 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.

17 ----- 7.682

16 ----- 6.732 15 ----- 6.726

14 ----- 5.177

13 -^-v- 0.435 12 -^-v- 0.433

11 -^-v- -1.447

10 -^-v- -2.502 9 -^-v- -2.504

8 -^-v- -6.488

7 -^-v- -15.10

6 -^-v- -87.97

5 -^-v- -88.12 4 -^-v- -88.12

3 -^-v- -130.4

2 -^-v- -498.0

1 -^-v- -1766.

## 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 = -366.6280901478 Hartrees