O3 = SI1 = O2
Tell me about atomic charges, the 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= 1.250
O2 charge=-0.625
O3 charge=-0.625
with a dipole moment of 0.00137 Debye

## Bond Lengths:

between SI1 and O2: distance=1.538 ang___ between SI1 and O3: distance=1.538 ang___
between O2 and O3: distance=3.076 ang___

## Bond Angles:

for O3-SI1-O2: angle=179.9 deg___

## Bond Orders (Mulliken):

between SI1 and O2: order=1.871___ between SI1 and O3: order=1.871___
between O2 and O3: order=0.117___

## 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 1.9924 electrons
__has 21.92% Si 1 character in a sp1.00 hybrid
__has 78.08% O 2 character in a s0.97 p3 hybrid

2. A bonding orbital for Si1-O2 with 1.9619 electrons
__has 6.87% Si 1 character in a p2 d2 hybrid
__has 93.13% O 2 character in a p-pi orbital ( 99.89% p 0.11% d)

3. A bonding orbital for Si1-O2 with 1.9619 electrons
__has 6.87% Si 1 character in a p2 d2 hybrid
__has 93.13% O 2 character in a p-pi orbital ( 99.89% p 0.11% d)

4. A bonding orbital for Si1-O3 with 1.9924 electrons
__has 21.92% Si 1 character in a sp1.00 hybrid
__has 78.08% O 3 character in a s0.97 p3 hybrid

5. A bonding orbital for Si1-O3 with 1.9619 electrons
__has 6.87% Si 1 character in a p2 d2 hybrid
__has 93.13% O 3 character in a p-pi orbital ( 99.89% p 0.11% d)

6. A bonding orbital for Si1-O3 with 1.9619 electrons
__has 6.87% Si 1 character in a p2 d2 hybrid
__has 93.13% O 3 character in a p-pi orbital ( 99.89% p 0.11% d)

14. A lone pair orbital for O2 with 1.9747 electrons
__made from a sp0.32 hybrid

15. A lone pair orbital for O3 with 1.9747 electrons
__made from a sp0.32 hybrid

-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, 78, for Si1-O3 is 103. kJ/mol.

The interaction of the third bonding donor orbital, 3, for Si1-O2 with the third antibonding acceptor orbital, 79, for Si1-O3 is 103. kJ/mol.

The interaction of the second bonding donor orbital, 5, for Si1-O3 with the second antibonding acceptor orbital, 75, for Si1-O2 is 103. kJ/mol.

The interaction of the third bonding donor orbital, 6, for Si1-O3 with the third antibonding acceptor orbital, 76, for Si1-O2 is 103. kJ/mol.

The interaction of lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 77, for Si1-O3 is 50.9 kJ/mol.

The interaction of lone pair donor orbital, 15, for O3 with the antibonding acceptor orbital, 74, for Si1-O2 is 50.9 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.

19 ----- 2.213

18 ----- -2.136 17 ----- -2.137

16 ----- -4.788

15 -^-v- -8.557 14 -^-v- -8.558

13 -^-v- -9.574 12 -^-v- -9.575
11 -^-v- -10.00

10 -^-v- -11.82

9 -^-v- -24.11
8 -^-v- -24.73

7 -^-v- -96.48 6 -^-v- -96.95 5 -^-v- -96.95

4 -^-v- -139.1

3 -^-v- -507.5 2 -^-v- -507.5

1 -^-v- -1774.

## 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 2680.4 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 = -440.0400203969 Hartrees