## SiO3

 O3 \ SI1 = O2 / O4
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= 1.246
O2 charge=-0.634
O3 charge=-0.306
O4 charge=-0.305
with a dipole moment of 0.48218 Debye

## Bond Lengths:

between SI1 and O2: distance=1.532 ang___ between SI1 and O3: distance=1.651 ang___
between SI1 and O4: distance=1.650 ang___ between O2 and O3: distance=3.074 ang___
between O2 and O4: distance=3.064 ang___ between O3 and O4: distance=1.686 ang___

## Bond Angles:

for O3-SI1-O2: angle=149.8 deg___ for O4-SI1-O2: angle=148.7 deg___

## Bond Orders (Mulliken):

between SI1 and O2: order=2.018___ between SI1 and O3: order=1.031___
between SI1 and O4: order=1.030___ between O2 and O3: order=-0.090___
between O2 and O4: order=-0.092___ between O3 and O4: order=0.769___

## 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 1.9894 electrons
__has 21.80% Si 1 character in a sp1.22 hybrid
__has 78.20% O 2 character in a sp2.60 hybrid

2. A bonding orbital for Si1-O2 with 1.9989 electrons
__has 10.36% Si 1 character in a p-pi orbital ( 92.84% p 7.16% d)
__has 89.64% O 2 character in a p-pi orbital ( 99.89% p 0.11% d)

3. A bonding orbital for Si1-O2 with 1.9700 electrons
__has 6.36% Si 1 character in a p3 d2.47 hybrid
__has 93.64% O 2 character in a p-pi orbital ( 99.88% p 0.12% d)

4. A bonding orbital for Si1-O3 with 1.9493 electrons
__has 13.10% Si 1 character in a sp1.71 d0.94 hybrid
__has 86.90% O 3 character in a sp2.83 hybrid

5. A bonding orbital for Si1-O4 with 1.9495 electrons
__has 13.02% Si 1 character in a sp1.70 d0.94 hybrid
__has 86.98% O 4 character in a sp2.79 hybrid

6. A bonding orbital for O3-O4 with 1.9662 electrons
__has 50.06% O 3 character in a s0.07 p3 hybrid
__has 49.94% O 4 character in a s0.07 p3 hybrid

15. A lone pair orbital for O2 with 1.9750 electrons
__made from a sp0.38 hybrid

16. A lone pair orbital for O3 with 1.9898 electrons
__made from a sp0.39 hybrid

17. A lone pair orbital for O3 with 1.9418 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

18. A lone pair orbital for O4 with 1.9899 electrons
__made from a sp0.40 hybrid

19. A lone pair orbital for O4 with 1.9416 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 O 3 O 4 -

#### 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 third bonding donor orbital, 3, for Si1-O2 with the antibonding acceptor orbital, 101, for Si1-O3 is 55.7 kJ/mol.

The interaction of the third bonding donor orbital, 3, for Si1-O2 with the antibonding acceptor orbital, 102, for Si1-O4 is 55.8 kJ/mol.

The interaction of bonding donor orbital, 4, for Si1-O3 with the third antibonding acceptor orbital, 100, for Si1-O2 is 140. kJ/mol.

The interaction of bonding donor orbital, 4, for Si1-O3 with the antibonding acceptor orbital, 102, for Si1-O4 is 101. kJ/mol.

The interaction of bonding donor orbital, 5, for Si1-O4 with the third antibonding acceptor orbital, 100, for Si1-O2 is 139. kJ/mol.

The interaction of bonding donor orbital, 5, for Si1-O4 with the antibonding acceptor orbital, 101, for Si1-O3 is 100. kJ/mol.

The interaction of bonding donor orbital, 6, for O3-O4 with the antibonding acceptor orbital, 98, for Si1-O2 is 35.7 kJ/mol.

The interaction of bonding donor orbital, 6, for O3-O4 with the antibonding acceptor orbital, 101, for Si1-O3 is 21.5 kJ/mol.

The interaction of bonding donor orbital, 6, for O3-O4 with the antibonding acceptor orbital, 102, for Si1-O4 is 21.4 kJ/mol.

The interaction of lone pair donor orbital, 15, for O2 with the antibonding acceptor orbital, 101, for Si1-O3 is 20.6 kJ/mol.

The interaction of lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 98, for Si1-O2 is 26.0 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O3 with the second antibonding acceptor orbital, 99, for Si1-O2 is 67.8 kJ/mol.

The interaction of lone pair donor orbital, 18, for O4 with the antibonding acceptor orbital, 98, for Si1-O2 is 24.8 kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O4 with the second antibonding acceptor orbital, 99, for Si1-O2 is 68.2 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.

23 ----- -0.413

22 ----- -2.262

21 ----- -3.906

20 ----- -5.840

19 -^-v- -8.114

18 -^-v- -8.576

17 -^-v- -8.877

16 -^-v- -10.26
15 -^-v- -10.29

14 -^-v- -11.37

13 -^-v- -12.50

12 -^-v- -13.38

11 -^-v- -23.09

10 -^-v- -24.24

9 -^-v- -28.17

8 -^-v- -96.97

7 -^-v- -97.22

6 -^-v- -97.42

5 -^-v- -139.5

4 -^-v- -507.2

3 -^-v- -509.6
2 -^-v- -509.6

1 -^-v- -1775.

## 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 = -515.2283827756 Hartrees