## (HO)SHO2, HOSH->O2, H2SO3

 H3 O4 \ / O1 - S2 - O6 | H5
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

O1 charge=-0.597
S2 charge= 0.841
H3 charge= 0.482
O4 charge=-0.455
H5 charge= 0.160
O6 charge=-0.430
with a dipole moment of 2.24771 Debye

## Bond Lengths:

between O1 and S2: distance=1.663 ang___ between O1 and H3: distance=0.984 ang___
between S2 and O4: distance=1.474 ang___ between S2 and H5: distance=1.383 ang___
between S2 and O6: distance=1.470 ang___ between O4 and O6: distance=2.569 ang___

## Bond Angles:

for H3-O1-S2: angle=108.7 deg___ for O4-S2-O1: angle=109.1 deg___
for H5-S2-O1: angle=92.64 deg___ for O6-S2-O1: angle=109.9 deg___

## Bond Orders (Mulliken):

between O1 and S2: order=0.915___ between O1 and H3: order=0.826___
between S2 and O4: order=1.653___ between S2 and H5: order=0.896___
between S2 and O6: order=1.698___ between O4 and O6: order=-0.150___

## 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. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for O1-S2 with 1.9827 electrons
__has 68.36% O 1 character in a s0.65 p3 hybrid
__has 31.64% S 2 character in a s0.74 p3 d0.10 hybrid

2. A bonding orbital for O1-H3 with 1.9918 electrons
__has 75.63% O 1 character in a s0.96 p3 hybrid
__has 24.37% H 3 character in a s orbital

3. A bonding orbital for S2-O4 with 1.9855 electrons
__has 37.43% S 2 character in a sp2.32 d0.05 hybrid
__has 62.57% O 4 character in a s0.83 p3 hybrid

4. A bonding orbital for S2-H5 with 1.9678 electrons
__has 54.81% S 2 character in a s0.86 p3 d0.09 hybrid
__has 45.19% H 5 character in a s orbital

5. A bonding orbital for S2-O6 with 1.9863 electrons
__has 37.28% S 2 character in a sp2.29 d0.05 hybrid
__has 62.72% O 6 character in a s0.85 p3 hybrid

14. A lone pair orbital for O1 with 1.9827 electrons

15. A lone pair orbital for O1 with 1.9622 electrons

16. A lone pair orbital for O4 with 1.9866 electrons

17. A lone pair orbital for O4 with 1.8508 electrons

18. A lone pair orbital for O4 with 1.8224 electrons

19. A lone pair orbital for O6 with 1.9865 electrons

20. A lone pair orbital for O6 with 1.8475 electrons

21. A lone pair orbital for O6 with 1.8162 electrons

111. A antibonding orbital for O1-S2 with 0.2362 electrons
__has 31.64% O 1 character in a s0.65 p3 hybrid
__has 68.36% S 2 character in a s0.74 p3 d0.10 hybrid

113. A antibonding orbital for S2-O4 with 0.1064 electrons
__has 62.57% S 2 character in a sp2.32 d0.05 hybrid
__has 37.43% O 4 character in a s0.83 p3 hybrid

114. A antibonding orbital for S2-H5 with 0.1581 electrons
__has 45.19% S 2 character in a s0.86 p3 d0.09 hybrid
__has 54.81% H 5 character in a s orbital

115. A antibonding orbital for S2-O6 with 0.1075 electrons
__has 62.72% S 2 character in a sp2.29 d0.05 hybrid
__has 37.28% O 6 character in a s0.85 p3 hybrid

-With core pairs on: O 1 S 2 S 2 S 2 S 2 S 2 O 4 O 6 -

#### 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 bonding donor orbital, 3, for S2-O4 with the antibonding acceptor orbital, 111, for O1-S2 is 25.1 kJ/mol.

The interaction of bonding donor orbital, 4, for S2-H5 with the antibonding acceptor orbital, 111, for O1-S2 is 29.5 kJ/mol.

The interaction of bonding donor orbital, 4, for S2-H5 with the antibonding acceptor orbital, 113, for S2-O4 is 22.9 kJ/mol.

The interaction of bonding donor orbital, 4, for S2-H5 with the antibonding acceptor orbital, 115, for S2-O6 is 23.9 kJ/mol.

The interaction of bonding donor orbital, 5, for S2-O6 with the antibonding acceptor orbital, 111, for O1-S2 is 21.2 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for O1 with the antibonding acceptor orbital, 115, for S2-O6 is 40.4 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O4 with the antibonding acceptor orbital, 111, for O1-S2 is 22.3 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O4 with the antibonding acceptor orbital, 114, for S2-H5 is 61.2 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O4 with the antibonding acceptor orbital, 115, for S2-O6 is 119. kJ/mol.

The interaction of the third lone pair donor orbital, 18, for O4 with the antibonding acceptor orbital, 111, for O1-S2 is 164. kJ/mol.

The interaction of the third lone pair donor orbital, 18, for O4 with the antibonding acceptor orbital, 114, for S2-H5 is 65.0 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O6 with the antibonding acceptor orbital, 113, for S2-O4 is 112. kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O6 with the antibonding acceptor orbital, 114, for S2-H5 is 85.9 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for O6 with the antibonding acceptor orbital, 111, for O1-S2 is 187. kJ/mol.

The interaction of the third lone pair donor orbital, 21, for O6 with the antibonding acceptor orbital, 114, for S2-H5 is 39.9 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.

25 ----- 0.536

24 ----- -0.074

23 ----- -0.975

22 ----- -1.397

21 -^-v- -7.846

20 -^-v- -8.612
19 -^-v- -8.698

18 -^-v- -9.230

17 -^-v- -9.799

16 -^-v- -11.47

15 -^-v- -12.16

14 -^-v- -13.60

13 -^-v- -14.55

12 -^-v- -18.25

11 -^-v- -25.86

10 -^-v- -26.46

9 -^-v- -29.22

8 -^-v- -160.9
7 -^-v- -160.9

6 -^-v- -161.0

5 -^-v- -213.8

4 -^-v- -507.4
3 -^-v- -507.4

2 -^-v- -508.6

1 -^-v- -2393.

## 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 = -625.1403052221 Hartrees