## OSH->O-

 H3 \ S1 - O2 / O4
The ion charge is -1.

## Atomic Charges and Dipole Moment

S1 charge= 0.112
O2 charge=-0.558
H3 charge= 0.005
O4 charge=-0.558
with a dipole moment of 2.56310 Debye

## Bond Lengths:

between S1 and O2: distance=1.555 ang___ between S1 and H3: distance=1.483 ang___
between S1 and O4: distance=1.556 ang___ between O2 and O4: distance=2.611 ang___

## Bond Angles:

for H3-S1-O2: angle=100.8 deg___ for O4-S1-O2: angle=114.1 deg___

## Bond Orders (Mulliken):

between S1 and O2: order=1.185___ between S1 and H3: order=0.892___
between S1 and O4: order=1.185___ between O2 and O4: order=-0.082___

## 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 S1-O2 with 1.9922 electrons
__has 36.27% S 1 character in a s0.76 p3 d0.06 hybrid
__has 63.73% O 2 character in a s0.76 p3 hybrid

2. A bonding orbital for S1-H3 with 1.9863 electrons
__has 47.12% S 1 character in a s0.33 p3 d0.05 hybrid
__has 52.88% H 3 character in a s orbital

3. A bonding orbital for S1-O4 with 1.9922 electrons
__has 36.29% S 1 character in a s0.76 p3 d0.06 hybrid
__has 63.71% O 4 character in a s0.76 p3 hybrid

11. A lone pair orbital for S1 with 1.9931 electrons

12. A lone pair orbital for O2 with 1.9952 electrons

13. A lone pair orbital for O2 with 1.9317 electrons
__made from a s0.06 p3 hybrid

14. A lone pair orbital for O2 with 1.8770 electrons

15. A lone pair orbital for O4 with 1.9952 electrons

16. A lone pair orbital for O4 with 1.9318 electrons
__made from a s0.06 p3 hybrid

17. A lone pair orbital for O4 with 1.8771 electrons

84. A antibonding orbital for S1-H3 with 0.1447 electrons
__has 52.88% S 1 character in a s0.33 p3 d0.05 hybrid
__has 47.12% H 3 character in a s orbital

-With core pairs on: S 1 S 1 S 1 S 1 S 1 O 2 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, 13, for O2 with the antibonding acceptor orbital, 84, for S1-H3 is 47.6 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O2 with the antibonding acceptor orbital, 85, for S1-O4 is 30.4 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 84, for S1-H3 is 65.3 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 85, for S1-O4 is 77.7 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O4 with the antibonding acceptor orbital, 83, for S1-O2 is 30.3 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O4 with the antibonding acceptor orbital, 84, for S1-H3 is 47.6 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O4 with the antibonding acceptor orbital, 83, for S1-O2 is 77.6 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O4 with the antibonding acceptor orbital, 84, for S1-H3 is 65.1 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.

21 ----- 11.12

20 ----- 6.295
19 ----- 6.156

18 ----- 5.144

17 -^-v- 0.871

16 -^-v- -0.569

15 -^-v- -0.859

14 -^-v- -1.073

13 -^-v- -4.065

12 -^-v- -4.306

11 -^-v- -5.546

10 -^-v- -9.638

9 -^-v- -17.18

8 -^-v- -19.60

7 -^-v- -151.5

6 -^-v- -151.7
5 -^-v- -151.8

4 -^-v- -204.5

3 -^-v- -499.5 2 -^-v- -499.5

1 -^-v- -2384.

## 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 = -549.3455801536 Hartrees