## OSOO, sulfur dioxide peroxide

 O1 - S3 | \\ O4 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

O1 charge= 0.011
O2 charge=-0.287
S3 charge= 0.493
O4 charge=-0.217
with a dipole moment of 1.79128 Debye

## Bond Lengths:

between O1 and O2: distance=2.709 ang___ between O1 and S3: distance=1.788 ang___
between O2 and S3: distance=1.500 ang___ between S3 and O4: distance=2.628 ang___

## Bond Angles:

for S3-O1-O2: angle=31.19 deg___ for O4-O1-O2: angle=146.2 deg___

## Bond Orders (Mulliken):

between O1 and O2: order=-0.068___ between O1 and S3: order=-0.147___
between O2 and S3: order=1.457___ between S3 and O4: order=0.103___

## 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 O1-O2 with 1.8422 electrons
__has 22.03% O 1 character in a sp2.37 hybrid
__has 77.97% O 2 character in a sp0.28 d0.17 hybrid

2. A bonding orbital for O2-S3 with 1.9997 electrons
__has 11.88% O 2 character in a p0.09 d2 hybrid
__has 88.12% S 3 character in a p5.29 d2 hybrid

3. A bonding orbital for O2-S3 with 1.9884 electrons
__has 10.89% O 2 character in a s0.58 p3 d7.87 hybrid
__has 89.11% S 3 character in a s0.40 p3 d1.08 hybrid

4. A bonding orbital for O2-S3 with 1.9760 electrons
__has 33.17% O 2 character in a sp2.81 d19.9 hybrid
__has 66.83% S 3 character in a sp2.28 d2.74 hybrid

16. A lone pair orbital for O2 with 1.9999 electrons
__made from a p-pi orbital ( 99.83% p 0.17% d)

17. A lone pair orbital for O2 with 1.9999 electrons
__made from a s0.55 p3 hybrid

18. A lone pair orbital for O2 with 1.9999 electrons
__made from a s0.56 p3 hybrid

19. A lone pair orbital for O2 with 1.9986 electrons
__made from a sp0.48 hybrid

20. A lone pair orbital for O2 with 1.9779 electrons
__made from a s0.99 p3 d0.15 hybrid

21. A lone pair orbital for O2 with 1.9683 electrons
__made from a p-pi orbital ( 98.60% p 1.40% d)

22. A lone pair orbital for O2 with 1.9286 electrons
__made from a s0.10 p3 d0.44 hybrid

23. A lone pair orbital for S3 with 1.9970 electrons
__made from a sp0.50 hybrid

-With core pairs on: O 1 O 2 S 3 S 3 S 3 S 3 S 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, 1, for O1-O2 with the second antibonding acceptor orbital, 102, for O2-S3 is 45.3 kJ/mol.

The interaction of the second bonding donor orbital, 3, for O2-S3 with the third antibonding acceptor orbital, 103, for O2-S3 is 23.5 kJ/mol.

The interaction of the third bonding donor orbital, 4, for O2-S3 with the second antibonding acceptor orbital, 102, for O2-S3 is 35.1 kJ/mol.

The interaction of 5th lone pair donor orbital, 20, for O2 with the second lone pair acceptor orbital, 14, for O1 is 34.5 kJ/mol.

The interaction of 6th lone pair donor orbital, 21, for O2 with the lone pair acceptor orbital, 13, for O1 is 179. kJ/mol.

The interaction of 7th lone pair donor orbital, 22, for O2 with the second lone pair acceptor orbital, 14, for O1 is 39.5 kJ/mol.

The interaction of 7th lone pair donor orbital, 22, for O2 with the antibonding acceptor orbital, 100, for O1-O2 is 40.0 kJ/mol.

The interaction of bonding donor orbital, 1, for O1-O2 with the lone pair acceptor orbital, 24, for O4 is 208. kJ/mol.

The interaction of bonding donor orbital, 1, for O1-O2 with the third lone pair acceptor orbital, 26, for O4 is 4.26 kJ/mol.

The interaction of bonding donor orbital, 1, for O1-O2 with the 4th lone pair acceptor orbital, 27, for O4 is 13.1 kJ/mol.

The interaction of the second bonding donor orbital, 3, for O2-S3 with the lone pair acceptor orbital, 24, for O4 is 14.6 kJ/mol.

The interaction of the second bonding donor orbital, 3, for O2-S3 with the third lone pair acceptor orbital, 26, for O4 is 10.2 kJ/mol.

The interaction of the third bonding donor orbital, 4, for O2-S3 with the lone pair acceptor orbital, 24, for O4 is 60.4 kJ/mol.

The interaction of 5th lone pair donor orbital, 20, for O2 with the lone pair acceptor orbital, 24, for O4 is 16.1 kJ/mol.

The interaction of 5th lone pair donor orbital, 20, for O2 with the third lone pair acceptor orbital, 26, for O4 is 3.55 kJ/mol.

The interaction of 5th lone pair donor orbital, 20, for O2 with the 4th lone pair acceptor orbital, 27, for O4 is 3.38 kJ/mol.

The interaction of 6th lone pair donor orbital, 21, for O2 with the second lone pair acceptor orbital, 25, for O4 is 64.8 kJ/mol.

The interaction of 7th lone pair donor orbital, 22, for O2 with the lone pair acceptor orbital, 24, for O4 is 23.3 kJ/mol.

The interaction of 7th lone pair donor orbital, 22, for O2 with the third lone pair acceptor orbital, 26, for O4 is 14.9 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 ----- 1.235

23 ----- -1.643

22 ----- -3.217

21 ----- -5.707

20 -^-v- -6.873
19 -^-v- -6.884

18 -^-v- -9.708

17 -^-v- -11.04

16 -^-v- -11.27

15 -^-v- -12.72
14 -^-v- -12.76

13 -^-v- -13.74

12 -^-v- -17.17

11 -^-v- -21.68

10 -^-v- -27.59

9 -^-v- -30.66

8 -^-v- -159.0
7 -^-v- -159.1

6 -^-v- -159.3

5 -^-v- -212.0

4 -^-v- -508.6
3 -^-v- -508.7

2 -^-v- -511.4

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 = -623.8319136686 Hartrees