## OSHO2- ion, in hydrosulfite equilibrium

 O3 \ H5 - S1 - O2 / O4
The ion charge is -1.

## Atomic Charges and Dipole Moment

S1 charge= 1.109
O2 charge=-0.681
O3 charge=-0.681
O4 charge=-0.681
H5 charge=-0.065
with a dipole moment of 2.16827 Debye

## Bond Lengths:

between S1 and O2: distance=1.510 ang___ between S1 and O3: distance=1.510 ang___
between S1 and O4: distance=1.510 ang___ between S1 and H5: distance=1.408 ang___
between O2 and O3: distance=2.541 ang___ between O2 and O4: distance=2.542 ang___
between O3 and O4: distance=2.539 ang___

## Bond Angles:

for O3-S1-O2: angle=114.6 deg___ for O4-S1-O2: angle=114.6 deg___
for H5-S1-O2: angle=103.6 deg___

## Bond Orders (Mulliken):

between S1 and O2: order=1.489___ between S1 and O3: order=1.488___
between S1 and O4: order=1.488___ between S1 and H5: order=0.920___
between O2 and O3: order=-0.116___ between O2 and O4: order=-0.115___
between O3 and O4: order=-0.116___

## 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 36.36% S 1 character in a sp2.59 d0.06 hybrid
__has 63.64% O 2 character in a s0.82 p3 hybrid

2. A bonding orbital for S1-O3 with 1.9866 electrons
__has 36.36% S 1 character in a sp2.59 d0.06 hybrid
__has 63.64% O 3 character in a s0.82 p3 hybrid

3. A bonding orbital for S1-O4 with 1.9866 electrons
__has 36.38% S 1 character in a sp2.59 d0.06 hybrid
__has 63.62% O 4 character in a s0.82 p3 hybrid

4. A bonding orbital for S1-H5 with 1.9724 electrons
__has 48.70% S 1 character in a s0.72 p3 d0.09 hybrid
__has 51.30% H 5 character in a s orbital

13. A lone pair orbital for O2 with 1.9876 electrons

14. A lone pair orbital for O2 with 1.8860 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

15. A lone pair orbital for O2 with 1.8749 electrons

16. A lone pair orbital for O3 with 1.9876 electrons

17. A lone pair orbital for O3 with 1.8865 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

18. A lone pair orbital for O3 with 1.8747 electrons

19. A lone pair orbital for O4 with 1.9876 electrons

20. A lone pair orbital for O4 with 1.8866 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

21. A lone pair orbital for O4 with 1.8749 electrons

106. A antibonding orbital for S1-O2 with 0.1322 electrons
__has 63.64% S 1 character in a sp2.59 d0.06 hybrid
__has 36.36% O 2 character in a s0.82 p3 hybrid

107. A antibonding orbital for S1-O3 with 0.1321 electrons
__has 63.64% S 1 character in a sp2.59 d0.06 hybrid
__has 36.36% O 3 character in a s0.82 p3 hybrid

108. A antibonding orbital for S1-O4 with 0.1322 electrons
__has 63.62% S 1 character in a sp2.59 d0.06 hybrid
__has 36.38% O 4 character in a s0.82 p3 hybrid

109. A antibonding orbital for S1-H5 with 0.1967 electrons
__has 51.30% S 1 character in a s0.72 p3 d0.09 hybrid
__has 48.70% H 5 character in a s orbital

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

#### 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, 4, for S1-H5 with the antibonding acceptor orbital, 106, for S1-O2 is 23.0 kJ/mol.

The interaction of bonding donor orbital, 4, for S1-H5 with the antibonding acceptor orbital, 107, for S1-O3 is 22.9 kJ/mol.

The interaction of bonding donor orbital, 4, for S1-H5 with the antibonding acceptor orbital, 108, for S1-O4 is 22.9 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 107, for S1-O3 is 84.0 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 108, for S1-O4 is 83.7 kJ/mol.

The interaction of the third lone pair donor orbital, 15, for O2 with the antibonding acceptor orbital, 107, for S1-O3 is 23.8 kJ/mol.

The interaction of the third lone pair donor orbital, 15, for O2 with the antibonding acceptor orbital, 108, for S1-O4 is 24.2 kJ/mol.

The interaction of the third lone pair donor orbital, 15, for O2 with the antibonding acceptor orbital, 109, for S1-H5 is 110. kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 106, for S1-O2 is 82.7 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 108, for S1-O4 is 84.6 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 106, for S1-O2 is 25.0 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 108, for S1-O4 is 23.0 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 109, for S1-H5 is 110. kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O4 with the antibonding acceptor orbital, 106, for S1-O2 is 82.4 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O4 with the antibonding acceptor orbital, 107, for S1-O3 is 84.6 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 106, for S1-O2 is 25.2 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 107, for S1-O3 is 22.8 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 109, for S1-H5 is 110. 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.

25 ----- 6.982 24 ----- 6.956

23 ----- 6.156

22 ----- 5.287

21 -^-v- -0.804

20 -^-v- -1.883

19 -^-v- -1.988 18 -^-v- -1.996

17 -^-v- -2.743 16 -^-v- -2.745

15 -^-v- -5.804 14 -^-v- -5.809

13 -^-v- -7.210

12 -^-v- -10.29

11 -^-v- -18.72 10 -^-v- -18.73

9 -^-v- -22.23

8 -^-v- -154.2
7 -^-v- -154.2
6 -^-v- -154.2

5 -^-v- -207.0

4 -^-v- -500.6 3 -^-v- -500.6
2 -^-v- -500.6

1 -^-v- -2387.

## 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 = -624.6282948094 Hartrees

Top of page. Chapt. 21 for a discussion. The "hydrosulfate ion" is an equilibrium mixture between HSO3- and OSHO2-. In the latter ion the H is bonded to the S atom, in a similar fashion to the hydrophosphite ion.