## SSO (bent), (see note*)

 S3 \\ S1 = O2
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

S1 charge= 0.359
O2 charge=-0.275
S3 charge=-0.083
with a dipole moment of 1.70321 Debye

## Bond Lengths:

between S1 and O2: distance=1.510 ang___ between S1 and S3: distance=1.951 ang___
between O2 and S3: distance=2.969 ang___

## Bond Angles:

for S3-S1-O2: angle=117.6 deg___

## Bond Orders (Mulliken):

between S1 and O2: order=1.391___ between S1 and S3: order=1.731___
between O2 and S3: order=0.160___

## 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 1.9964 electrons
__has 34.49% S 1 character in a s0.69 p3 d0.06 hybrid
__has 65.51% O 2 character in a s0.88 p3 hybrid

2. A bonding orbital for S1-S3 with 1.9968 electrons
__has 37.71% S 1 character in a p-pi orbital ( 98.31% p 1.69% d)
__has 62.29% S 3 character in a p-pi orbital ( 99.35% p 0.65% d)

3. A bonding orbital for S1-S3 with 1.9902 electrons
__has 53.85% S 1 character in a s0.60 p3 d0.07 hybrid
__has 46.15% S 3 character in a s0.39 p3 hybrid

15. A lone pair orbital for S1 with 1.9969 electrons

16. A lone pair orbital for O2 with 1.9954 electrons

17. A lone pair orbital for O2 with 1.9158 electrons
__made from a s0.10 p3 hybrid

18. A lone pair orbital for O2 with 1.5858 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)

19. A lone pair orbital for S3 with 1.9988 electrons

20. A lone pair orbital for S3 with 1.9161 electrons
__made from a s0.06 p3 hybrid

85. A antibonding orbital for S1-S3 with 0.3740 electrons
__has 62.29% S 1 character in a p-pi orbital ( 98.31% p 1.69% d)
__has 37.71% S 3 character in a p-pi orbital ( 99.35% p 0.65% d)

-With core pairs on: S 1 S 1 S 1 S 1 S 1 O 2 S 3 S 3 S 3 S 3 S 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, 17, for O2 with the second antibonding acceptor orbital, 86, for S1-S3 is 93.8 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for O2 with the antibonding acceptor orbital, 85, for S1-S3 is 578. kJ/mol.

The interaction of the second lone pair donor orbital, 20, for S3 with the antibonding acceptor orbital, 84, for S1-O2 is 76.8 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.

24 ----- 4.393

23 ----- -0.557

22 ----- -1.676

21 ----- -5.282

20 -^-v- -7.045

19 -^-v- -7.619

18 -^-v- -8.009

17 -^-v- -11.19

16 -^-v- -11.36

15 -^-v- -11.62

14 -^-v- -15.40

13 -^-v- -20.60

12 -^-v- -26.97

11 -^-v- -155.8

10 -^-v- -156.1
9 -^-v- -156.1

8 -^-v- -158.7

7 -^-v- -158.9
6 -^-v- -158.9

5 -^-v- -208.9

4 -^-v- -211.7

3 -^-v- -507.9

2 -^-v- -2388.

1 -^-v- -2391.

## 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 = -871.6926175075 Hartrees

* Note: The S2O cyclic form is higher in energy.