## HOSH2+

 H3 \ O1 - S2 | \ H4 H5
The ion charge is 1.

## Atomic Charges and Dipole Moment

O1 charge=-0.443
S2 charge= 0.360
H3 charge= 0.516
H4 charge= 0.276
H5 charge= 0.289
with a dipole moment of 1.78668 Debye

## Bond Lengths:

between O1 and S2: distance=1.645 ang___ between O1 and H3: distance=0.989 ang___
between S2 and H4: distance=1.385 ang___ between S2 and H5: distance=1.382 ang___

## Bond Angles:

for H3-O1-S2: angle=109.4 deg___ for H4-S2-O1: angle=99.58 deg___
for H5-S2-O1: angle=97.85 deg___

## Bond Orders (Mulliken):

between O1 and S2: order=0.927___ between O1 and H3: order=0.803___
between S2 and H4: order=0.910___ between S2 and H5: order=0.912___

## 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 O1-S2 with 1.9960 electrons
__has 64.62% O 1 character in a s0.62 p3 hybrid
__has 35.38% S 2 character in a s0.48 p3 d0.05 hybrid

2. A bonding orbital for O1-H3 with 1.9925 electrons
__has 77.09% O 1 character in a s0.97 p3 hybrid
__has 22.91% H 3 character in a s orbital

3. A bonding orbital for S2-H4 with 1.9923 electrons
__has 59.74% S 2 character in a s0.51 p3 hybrid
__has 40.26% H 4 character in a s orbital

4. A bonding orbital for S2-H5 with 1.9922 electrons
__has 59.90% S 2 character in a s0.52 p3 hybrid
__has 40.10% H 5 character in a s orbital

11. A lone pair orbital for O1 with 1.9931 electrons

12. A lone pair orbital for O1 with 1.9603 electrons

13. A lone pair orbital for S2 with 1.9984 electrons

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

#### 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, 12, for O1 with the antibonding acceptor orbital, 72, for S2-H4 is 27.3 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.

17 ----- -4.565

16 ----- -6.669

15 ----- -7.681

14 ----- -9.490

13 -^-v- -14.89

12 -^-v- -15.33

11 -^-v- -18.58

10 -^-v- -19.64

9 -^-v- -20.56

8 -^-v- -26.79

7 -^-v- -33.71

6 -^-v- -165.1

5 -^-v- -165.3

4 -^-v- -165.4

3 -^-v- -218.2

2 -^-v- -514.9

1 -^-v- -2397.

## 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 = -474.9440758570 Hartrees