## HSO

 O3 \ S1 - H2
The multiplicity is 2.

## Atomic Charges and Dipole Moment

S1 charge= 0.171
H2 charge= 0.142
O3 charge=-0.313
with a dipole moment of 2.75050 Debye

## Bond Lengths:

between S1 and H2: distance=1.406 ang___ between S1 and O3: distance=1.553 ang___

## Bond Angles:

for O3-S1-H2: angle=104.6 deg___

## Bond Orders (Mulliken):

between S1 and H2: order=0.939___ between S1 and O3: order=1.209___

## 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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for S1-H2 with 0.9959 electrons
__has 54.54% S 1 character in a s0.40 p3 hybrid
__has 45.46% H 2 character in a s orbital

2. A bonding orbital for S1-O3 with 0.9987 electrons
__has 30.97% S 1 character in a s0.55 p3 d0.06 hybrid
__has 69.03% O 3 character in a s0.83 p3 hybrid

9. A lone pair orbital for S1 with 0.9993 electrons

10. A lone pair orbital for S1 with 0.9977 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

11. A lone pair orbital for O3 with 0.9990 electrons

12. A lone pair orbital for O3 with 0.9950 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

13. A lone pair orbital for O3 with 0.9768 electrons

-With core pairs on: S 1 S 1 S 1 S 1 S 1 O 3 -

#### Up Electrons

1. A bonding orbital for S1-H2 with 0.9958 electrons
__has 52.90% S 1 character in a s0.44 p3 hybrid
__has 47.10% H 2 character in a s orbital

2. A bonding orbital for S1-O3 with 0.9999 electrons
__has 74.44% S 1 character in a p-pi orbital ( 99.27% p 0.73% d)
__has 25.56% O 3 character in a p-pi orbital ( 99.77% p 0.23% d)

3. A bonding orbital for S1-O3 with 0.9983 electrons
__has 35.62% S 1 character in a s0.61 p3 d0.06 hybrid
__has 64.38% O 3 character in a s0.91 p3 hybrid

10. A lone pair orbital for S1 with 0.9991 electrons

11. A lone pair orbital for O3 with 0.9987 electrons

12. A lone pair orbital for O3 with 0.9698 electrons

-With core pairs on: S 1 S 1 S 1 S 1 S 1 O 3 -

#### 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 O3 with the antibonding acceptor orbital, 59, for S1-H2 is 41.8 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. Only the spin up electron orbital energies are given.

17 ----- 5.628
16 ----- 5.414

15 ----- -0.481

14 ----- -1.388

13 -^--- -6.021

12 -^-v- -7.115

11 -^-v- -10.38 10 -^-v- -10.39

9 -^-v- -11.85

8 -^-v- -17.68

7 -^-v- -25.97

6 -^-v- -157.2

5 -^-v- -157.4

4 -^-v- -157.5

3 -^-v- -210.2

2 -^-v- -507.5

1 -^-v- -2389.

## 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 = -474.0318449204 Hartrees