## SO- ion

 S1 - O2
The ion charge is -1. The multiplicity is 2.

## Atomic Charges and Dipole Moment

S1 charge=-0.500
O2 charge=-0.499
with a dipole moment of 1.33713 Debye

## Bond Lengths:

between S1 and O2: distance=1.642 ang___

## Bond Orders (Mulliken):

between S1 and O2: order=0.935___

## 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-O2 with 1.0000 electrons
__has 27.50% S 1 character in a s0.39 p3 d0.05 hybrid
__has 72.50% O 2 character in a s0.86 p3 hybrid

8. A lone pair orbital for S1 with 0.9992 electrons

9. A lone pair orbital for S1 with 0.9967 electrons
__made from a p-pi orbital ( 99.97% p)

10. A lone pair orbital for S1 with 0.9959 electrons
__made from a p-pi orbital ( 99.98% p)

11. A lone pair orbital for O2 with 0.9992 electrons

12. A lone pair orbital for O2 with 0.9959 electrons
__made from a p-pi orbital ( 99.97% p)

13. A lone pair orbital for O2 with 0.9948 electrons
__made from a p-pi orbital ( 99.97% p)

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

#### Up Electrons

1. A bonding orbital for S1-O2 with 1.0000 electrons
__has 71.23% S 1 character in a p-pi orbital ( 99.47% p 0.53% d)
__has 28.77% O 2 character in a p-pi orbital ( 99.86% p 0.14% d)

2. A bonding orbital for S1-O2 with 1.0000 electrons
__has 32.97% S 1 character in a s0.44 p3 d0.05 hybrid
__has 67.03% O 2 character in a s0.92 p3 hybrid

9. A lone pair orbital for S1 with 0.9990 electrons

10. A lone pair orbital for S1 with 0.9951 electrons
__made from a p-pi orbital ( 99.98% p)

11. A lone pair orbital for O2 with 0.9990 electrons

12. A lone pair orbital for O2 with 0.9937 electrons
__made from a p-pi orbital ( 99.97% p)

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

## 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 ----- 12.98
16 ----- 12.43
15 ----- 12.05

14 ----- 5.626

13 -^--- 2.291

12 -^-v- 1.551

11 -^-v- -1.441

10 -^-v- -2.202

9 -^-v- -2.712

8 -^-v- -8.596

7 -^-v- -17.01

6 -^-v- -148.1

5 -^-v- -148.4

4 -^-v- -148.5

3 -^-v- -201.2

2 -^-v- -499.5

1 -^-v- -2380.

## 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 = -473.4738261626 Hartrees