## HSiOO- ion

 O3 \\ Si1 = O2 / H4
The ion charge is -1.

## Atomic Charges and Dipole Moment

SI1 charge= 1.171
O2 charge=-0.935
O3 charge=-0.933
H4 charge=-0.302
with a dipole moment of 3.10081 Debye

## Bond Lengths:

between SI1 and O2: distance=1.578 ang___ between SI1 and O3: distance=1.576 ang___
between SI1 and H4: distance=1.532 ang___ between O2 and O3: distance=2.927 ang___
between O2 and H4: distance=2.588 ang___ between O3 and H4: distance=2.564 ang___

## Bond Angles:

for O3-SI1-O2: angle=136.2 deg___ for H4-SI1-O2: angle=112.6 deg___

## Bond Orders (Mulliken):

between SI1 and O2: order=1.586___ between SI1 and O3: order=1.592___
between SI1 and H4: order=1.015___ between O2 and O3: order=-0.169___
between O2 and H4: order=-0.073___ between O3 and H4: order=-0.069___

## 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 1.9925 electrons
__has 18.24% Si 1 character in a sp1.79 hybrid
__has 81.76% O 2 character in a sp1.59 hybrid

2. A bonding orbital for Si1-O2 with 1.9496 electrons
__has 6.99% Si 1 character in a p1.97 d2 hybrid
__has 93.01% O 2 character in a p-pi orbital ( 99.93% p 0.07% d)

3. A bonding orbital for Si1-O3 with 1.9925 electrons
__has 18.15% Si 1 character in a sp1.80 hybrid
__has 81.85% O 3 character in a sp1.57 hybrid

4. A bonding orbital for Si1-O3 with 1.9491 electrons
__has 7.06% Si 1 character in a p1.98 d2 hybrid
__has 92.94% O 3 character in a p-pi orbital ( 99.93% p 0.07% d)

5. A bonding orbital for Si1-H4 with 1.9748 electrons
__has 31.16% Si 1 character in a sp2.23 d0.07 hybrid
__has 68.84% H 4 character in a s orbital

13. A lone pair orbital for O2 with 1.9842 electrons

14. A lone pair orbital for O2 with 1.9111 electrons

15. A lone pair orbital for O3 with 1.9842 electrons

16. A lone pair orbital for O3 with 1.9117 electrons

-With core pairs on:Si 1 Si 1 Si 1 Si 1 Si 1 O 2 O 3 -

#### 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 bonding donor orbital, 2, for Si1-O2 with the second antibonding acceptor orbital, 84, for Si1-O3 is 131. kJ/mol.

The interaction of the second bonding donor orbital, 4, for Si1-O3 with the second antibonding acceptor orbital, 82, for Si1-O2 is 132. kJ/mol.

The interaction of bonding donor orbital, 5, for Si1-H4 with the antibonding acceptor orbital, 81, for Si1-O2 is 24.4 kJ/mol.

The interaction of bonding donor orbital, 5, for Si1-H4 with the antibonding acceptor orbital, 83, for Si1-O3 is 24.7 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 83, for Si1-O3 is 61.8 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 85, for Si1-H4 is 60.5 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 81, for Si1-O2 is 63.0 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 85, for Si1-H4 is 59.9 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.

20 ----- 7.395

19 ----- 6.560

18 ----- 4.555

17 ----- 3.974

16 -^-v- -0.701

15 -^-v- -0.812

14 -^-v- -0.999

13 -^-v- -2.238

12 -^-v- -2.412

11 -^-v- -3.101

10 -^-v- -5.707

9 -^-v- -16.09

8 -^-v- -16.75

7 -^-v- -88.55

6 -^-v- -88.70

5 -^-v- -88.97

4 -^-v- -131.1

3 -^-v- -499.4
2 -^-v- -499.4

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 = -440.7436084229 Hartrees