O3 \ O5 - S1 - O2 / O4
The ion charge is -2.

## Atomic Charges and Dipole Moment

S1 charge= 1.384
O2 charge=-0.846
O3 charge=-0.845
O4 charge=-0.845
O5 charge=-0.846
with a dipole moment of 0.00617 Debye

## Bond Lengths:

between S1 and O2: distance=1.551 ang___ between S1 and O3: distance=1.552 ang___
between S1 and O4: distance=1.552 ang___ between S1 and O5: distance=1.552 ang___
between O2 and O3: distance=2.534 ang___ between O2 and O4: distance=2.534 ang___
between O2 and O5: distance=2.534 ang___ between O3 and O4: distance=2.534 ang___
between O3 and O5: distance=2.535 ang___ between O4 and O5: distance=2.535 ang___

## Bond Angles:

for O3-S1-O2: angle=109.4 deg___ for O4-S1-O2: angle=109.4 deg___
for O5-S1-O2: angle=109.4 deg___

## Bond Orders (Mulliken):

between S1 and O2: order=1.424___ between S1 and O3: order=1.423___
between S1 and O4: order=1.424___ between S1 and O5: order=1.423___
between O2 and O3: order=-0.103___ between O2 and O4: order=-0.103___
between O2 and O5: order=-0.103___ between O3 and O4: order=-0.103___
between O3 and O5: order=-0.103___ between O4 and O5: order=-0.103___

## 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 1.9851 electrons
__has 35.96% S 1 character in a sp2.91 d0.08 hybrid
__has 64.04% O 2 character in a s0.70 p3 hybrid

2. A bonding orbital for S1-O3 with 1.9851 electrons
__has 35.97% S 1 character in a sp2.91 d0.08 hybrid
__has 64.03% O 3 character in a s0.70 p3 hybrid

3. A bonding orbital for S1-O4 with 1.9851 electrons
__has 35.98% S 1 character in a sp2.91 d0.08 hybrid
__has 64.02% O 4 character in a s0.70 p3 hybrid

4. A bonding orbital for S1-O5 with 1.9851 electrons
__has 35.98% S 1 character in a sp2.91 d0.08 hybrid
__has 64.02% O 5 character in a s0.70 p3 hybrid

14. A lone pair orbital for O2 with 1.9873 electrons

15. A lone pair orbital for O2 with 1.9140 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

16. A lone pair orbital for O2 with 1.9140 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

17. A lone pair orbital for O3 with 1.9873 electrons

18. A lone pair orbital for O3 with 1.9141 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

19. A lone pair orbital for O3 with 1.9141 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

20. A lone pair orbital for O4 with 1.9873 electrons

21. A lone pair orbital for O4 with 1.9142 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

22. A lone pair orbital for O4 with 1.9142 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

23. A lone pair orbital for O5 with 1.9873 electrons

24. A lone pair orbital for O5 with 1.9141 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

25. A lone pair orbital for O5 with 1.9141 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

124. A antibonding orbital for S1-O2 with 0.1431 electrons
__has 64.04% S 1 character in a sp2.91 d0.08 hybrid
__has 35.96% O 2 character in a s0.70 p3 hybrid

125. A antibonding orbital for S1-O3 with 0.1432 electrons
__has 64.03% S 1 character in a sp2.91 d0.08 hybrid
__has 35.97% O 3 character in a s0.70 p3 hybrid

126. A antibonding orbital for S1-O4 with 0.1432 electrons
__has 64.02% S 1 character in a sp2.91 d0.08 hybrid
__has 35.98% O 4 character in a s0.70 p3 hybrid

127. A antibonding orbital for S1-O5 with 0.1432 electrons
__has 64.02% S 1 character in a sp2.91 d0.08 hybrid
__has 35.98% O 5 character in a s0.70 p3 hybrid

-With core pairs on: S 1 S 1 S 1 S 1 S 1 O 2 O 3 O 4 O 5 -

#### 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, 15, for O2 with the antibonding acceptor orbital, 126, for S1-O4 is 38.7 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for O2 with the antibonding acceptor orbital, 127, for S1-O5 is 80.7 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for O2 with the antibonding acceptor orbital, 125, for S1-O3 is 77.1 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for O2 with the antibonding acceptor orbital, 126, for S1-O4 is 45.9 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 126, for S1-O4 is 83.0 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 127, for S1-O5 is 31.9 kJ/mol.

The interaction of the third lone pair donor orbital, 19, for O3 with the antibonding acceptor orbital, 124, for S1-O2 is 72.6 kJ/mol.

The interaction of the third lone pair donor orbital, 19, for O3 with the antibonding acceptor orbital, 127, for S1-O5 is 52.6 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 124, for S1-O2 is 40.5 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 125, for S1-O3 is 79.7 kJ/mol.

The interaction of the third lone pair donor orbital, 22, for O4 with the antibonding acceptor orbital, 124, for S1-O2 is 44.0 kJ/mol.

The interaction of the third lone pair donor orbital, 22, for O4 with the antibonding acceptor orbital, 127, for S1-O5 is 77.9 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O5 with the antibonding acceptor orbital, 124, for S1-O2 is 80.5 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O5 with the antibonding acceptor orbital, 125, for S1-O3 is 38.9 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for O5 with the antibonding acceptor orbital, 125, for S1-O3 is 45.6 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for O5 with the antibonding acceptor orbital, 126, for S1-O4 is 77.1 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.

29 ----- 13.30 28 ----- 13.30 27 ----- 13.29

26 ----- 11.59

25 -^-v- 5.089 24 -^-v- 5.089 23 -^-v- 5.088

22 -^-v- 3.262 21 -^-v- 3.258 20 -^-v- 3.255
19 -^-v- 3.081 18 -^-v- 3.081

17 -^-v- -0.231
16 -^-v- -0.235
15 -^-v- -0.244

14 -^-v- -3.013

13 -^-v- -12.34 12 -^-v- -12.35 11 -^-v- -12.35

10 -^-v- -16.42

9 -^-v- -148.6 8 -^-v- -148.6 7 -^-v- -148.6

6 -^-v- -201.4

5 -^-v- -494.6 4 -^-v- -494.6 3 -^-v- -494.6 2 -^-v- -494.6

1 -^-v- -2381.

## 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 = -699.1773546527 Hartrees