## SO32-, sulfite ion

 O3 \ S1 - O2 / O4
The ion charge is -2.

## Atomic Charges and Dipole Moment

S1 charge=-0.010
O2 charge=-0.662
O3 charge=-0.662
O4 charge=-0.664
with a dipole moment of 2.04116 Debye

## Bond Lengths:

between S1 and O2: distance=1.602 ang___ between S1 and O3: distance=1.603 ang___
between S1 and O4: distance=1.604 ang___ between O2 and O3: distance=2.573 ang___
between O2 and O4: distance=2.579 ang___ between O3 and O4: distance=2.581 ang___

## Bond Angles:

for O3-S1-O2: angle=106.7 deg___ for O4-S1-O2: angle=107.0 deg___

## Bond Orders (Mulliken):

between S1 and O2: order=1.101___ between S1 and O3: order=1.101___
between S1 and O4: order=1.100___ between O2 and O3: order=-0.095___
between O2 and O4: order=-0.094___ between O3 and O4: order=-0.093___

## 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 S1-O2 with 1.9915 electrons
__has 35.07% S 1 character in a s0.68 p3 d0.07 hybrid
__has 64.93% O 2 character in a s0.67 p3 hybrid

2. A bonding orbital for S1-O3 with 1.9915 electrons
__has 35.08% S 1 character in a s0.68 p3 d0.07 hybrid
__has 64.92% O 3 character in a s0.66 p3 hybrid

3. A bonding orbital for S1-O4 with 1.9914 electrons
__has 35.09% S 1 character in a s0.68 p3 d0.07 hybrid
__has 64.91% O 4 character in a s0.66 p3 hybrid

12. A lone pair orbital for S1 with 1.9905 electrons

13. A lone pair orbital for O2 with 1.9949 electrons

14. A lone pair orbital for O2 with 1.9400 electrons

15. A lone pair orbital for O2 with 1.9193 electrons
__made from a p-pi orbital ( 99.96% p)

16. A lone pair orbital for O3 with 1.9949 electrons

17. A lone pair orbital for O3 with 1.9401 electrons

18. A lone pair orbital for O3 with 1.9193 electrons
__made from a p-pi orbital ( 99.96% p)

19. A lone pair orbital for O4 with 1.9949 electrons

20. A lone pair orbital for O4 with 1.9404 electrons

21. A lone pair orbital for O4 with 1.9192 electrons
__made from a p-pi orbital ( 99.96% p)

-With core pairs on: S 1 S 1 S 1 S 1 S 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 second lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 102, for S1-O3 is 28.5 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 103, for S1-O4 is 27.4 kJ/mol.

The interaction of the third lone pair donor orbital, 15, for O2 with the antibonding acceptor orbital, 102, for S1-O3 is 53.0 kJ/mol.

The interaction of the third lone pair donor orbital, 15, for O2 with the antibonding acceptor orbital, 103, for S1-O4 is 54.6 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 101, for S1-O2 is 28.6 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 103, for S1-O4 is 27.2 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 101, for S1-O2 is 52.8 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 103, for S1-O4 is 54.7 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O4 with the antibonding acceptor orbital, 101, for S1-O2 is 27.9 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O4 with the antibonding acceptor orbital, 102, for S1-O3 is 27.7 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 101, for S1-O2 is 53.5 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 102, for S1-O3 is 53.8 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.

25 ----- 16.64

24 ----- 12.85
23 ----- 12.19 22 ----- 12.19

21 -^-v- 6.588
20 -^-v- 6.114

19 -^-v- 5.297 18 -^-v- 5.293

17 -^-v- 4.403 16 -^-v- 4.397

15 -^-v- 1.560

14 -^-v- 1.308 13 -^-v- 1.296

12 -^-v- -2.539

11 -^-v- -10.72 10 -^-v- -10.73

9 -^-v- -13.78

8 -^-v- -145.8

7 -^-v- -146.0 6 -^-v- -146.0

5 -^-v- -198.8

4 -^-v- -493.5 3 -^-v- -493.5
2 -^-v- -493.5

1 -^-v- -2378.

## 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 = -623.8758706386 Hartrees