## S2O32-, thiosulfate ion

 O3 \ O5 - S1 - O2 / S4
The ion charge is -2.

## Atomic Charges and Dipole Moment

S1 charge= 1.061
O2 charge=-0.711
O3 charge=-0.710
S4 charge=-0.928
O5 charge=-0.712
with a dipole moment of 0.61473 Debye

## Bond Lengths:

between S1 and O2: distance=1.535 ang___ between S1 and O3: distance=1.535 ang___
between S1 and S4: distance=2.166 ang___ between S1 and O5: distance=1.536 ang___
between O2 and O3: distance=2.528 ang___ between O2 and S4: distance=3.021 ang___
between O2 and O5: distance=2.527 ang___ between O3 and S4: distance=3.019 ang___
between O3 and O5: distance=2.527 ang___ between S4 and O5: distance=3.019 ang___

## Bond Angles:

for O3-S1-O2: angle=110.8 deg___ for S4-S1-O2: angle=108.2 deg___
for O5-S1-O2: angle=110.7 deg___

## Bond Orders (Mulliken):

between S1 and O2: order=1.377___ between S1 and O3: order=1.378___
between S1 and S4: order=0.851___ between S1 and O5: order=1.378___
between O2 and O3: order=-0.097___ between O2 and S4: order=-0.060___
between O2 and O5: order=-0.097___ between O3 and S4: order=-0.060___
between O3 and O5: order=-0.097___ between S4 and O5: order=-0.060___

## 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 1.9866 electrons
__has 36.17% S 1 character in a sp2.71 d0.07 hybrid
__has 63.83% O 2 character in a s0.77 p3 hybrid

2. A bonding orbital for S1-O3 with 1.9866 electrons
__has 36.16% S 1 character in a sp2.71 d0.07 hybrid
__has 63.84% O 3 character in a s0.77 p3 hybrid

3. A bonding orbital for S1-S4 with 1.9640 electrons
__has 55.40% S 1 character in a s0.85 p3 d0.08 hybrid
__has 44.60% S 4 character in a s0.21 p3 hybrid

4. A bonding orbital for S1-O5 with 1.9866 electrons
__has 36.17% S 1 character in a sp2.71 d0.07 hybrid
__has 63.83% O 5 character in a s0.77 p3 hybrid

18. A lone pair orbital for O2 with 1.9845 electrons

19. A lone pair orbital for O2 with 1.9014 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

20. A lone pair orbital for O2 with 1.8958 electrons

21. A lone pair orbital for O3 with 1.9845 electrons

22. A lone pair orbital for O3 with 1.9013 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

23. A lone pair orbital for O3 with 1.8959 electrons

24. A lone pair orbital for S4 with 1.9958 electrons

25. A lone pair orbital for S4 with 1.9727 electrons
__made from a p-pi orbital ( 99.98% p)

26. A lone pair orbital for S4 with 1.9727 electrons
__made from a p-pi orbital ( 99.98% p)

27. A lone pair orbital for O5 with 1.9845 electrons

28. A lone pair orbital for O5 with 1.9015 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

29. A lone pair orbital for O5 with 1.8960 electrons

131. A antibonding orbital for S1-O2 with 0.1336 electrons
__has 63.83% S 1 character in a sp2.71 d0.07 hybrid
__has 36.17% O 2 character in a s0.77 p3 hybrid

132. A antibonding orbital for S1-O3 with 0.1335 electrons
__has 63.84% S 1 character in a sp2.71 d0.07 hybrid
__has 36.16% O 3 character in a s0.77 p3 hybrid

133. A antibonding orbital for S1-S4 with 0.1697 electrons
__has 44.60% S 1 character in a s0.85 p3 d0.08 hybrid
__has 55.40% S 4 character in a s0.21 p3 hybrid

134. A antibonding orbital for S1-O5 with 0.1336 electrons
__has 63.83% S 1 character in a sp2.71 d0.07 hybrid
__has 36.17% O 5 character in a s0.77 p3 hybrid

-With core pairs on: S 1 S 1 S 1 S 1 S 1 O 2 O 3 S 4 S 4 S 4 S 4 S 4 O 5 -

#### 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 bonding donor orbital, 3, for S1-S4 with the antibonding acceptor orbital, 131, for S1-O2 is 25.0 kJ/mol.

The interaction of bonding donor orbital, 3, for S1-S4 with the antibonding acceptor orbital, 132, for S1-O3 is 25.0 kJ/mol.

The interaction of bonding donor orbital, 3, for S1-S4 with the antibonding acceptor orbital, 134, for S1-O5 is 25.1 kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O2 with the antibonding acceptor orbital, 132, for S1-O3 is 70.5 kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O2 with the antibonding acceptor orbital, 134, for S1-O5 is 70.7 kJ/mol.

The interaction of the third lone pair donor orbital, 20, for O2 with the antibonding acceptor orbital, 132, for S1-O3 is 22.5 kJ/mol.

The interaction of the third lone pair donor orbital, 20, for O2 with the antibonding acceptor orbital, 133, for S1-S4 is 87.7 kJ/mol.

The interaction of the third lone pair donor orbital, 20, for O2 with the antibonding acceptor orbital, 134, for S1-O5 is 22.3 kJ/mol.

The interaction of the second lone pair donor orbital, 22, for O3 with the antibonding acceptor orbital, 131, for S1-O2 is 70.9 kJ/mol.

The interaction of the second lone pair donor orbital, 22, for O3 with the antibonding acceptor orbital, 134, for S1-O5 is 70.5 kJ/mol.

The interaction of the third lone pair donor orbital, 23, for O3 with the antibonding acceptor orbital, 131, for S1-O2 is 22.3 kJ/mol.

The interaction of the third lone pair donor orbital, 23, for O3 with the antibonding acceptor orbital, 133, for S1-S4 is 87.6 kJ/mol.

The interaction of the third lone pair donor orbital, 23, for O3 with the antibonding acceptor orbital, 134, for S1-O5 is 22.7 kJ/mol.

The interaction of the second lone pair donor orbital, 25, for S4 with the antibonding acceptor orbital, 132, for S1-O3 is 20.2 kJ/mol.

The interaction of the third lone pair donor orbital, 26, for S4 with the antibonding acceptor orbital, 131, for S1-O2 is 22.5 kJ/mol.

The interaction of the second lone pair donor orbital, 28, for O5 with the antibonding acceptor orbital, 131, for S1-O2 is 70.9 kJ/mol.

The interaction of the second lone pair donor orbital, 28, for O5 with the antibonding acceptor orbital, 132, for S1-O3 is 70.2 kJ/mol.

The interaction of the third lone pair donor orbital, 29, for O5 with the antibonding acceptor orbital, 131, for S1-O2 is 22.1 kJ/mol.

The interaction of the third lone pair donor orbital, 29, for O5 with the antibonding acceptor orbital, 132, for S1-O3 is 22.7 kJ/mol.

The interaction of the third lone pair donor orbital, 29, for O5 with the antibonding acceptor orbital, 133, for S1-S4 is 87.5 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.

33 ----- 11.60 32 ----- 11.59
31 ----- 11.37

30 ----- 8.147

29 -^-v- 4.692 28 -^-v- 4.692

27 -^-v- 3.985

26 -^-v- 2.986
25 -^-v- 2.778 24 -^-v- 2.772

23 -^-v- 2.030 22 -^-v- 2.029

21 -^-v- -1.114
20 -^-v- -1.134 19 -^-v- -1.138

18 -^-v- -3.838

17 -^-v- -7.076

16 -^-v- -13.62 15 -^-v- -13.62

14 -^-v- -17.11

13 -^-v- -143.5 12 -^-v- -143.5

11 -^-v- -143.9

10 -^-v- -149.5
9 -^-v- -149.5
8 -^-v- -149.5

7 -^-v- -196.5

6 -^-v- -202.3

5 -^-v- -495.8 4 -^-v- -495.8 3 -^-v- -495.8

2 -^-v- -2375.

1 -^-v- -2382.

## 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 = -1022.1814301423 Hartrees