OOS

 O3 \ O1 - S2
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= 0.040
S2 charge= 0.092
O3 charge=-0.132
with a dipole moment of 1.46348 Debye

Bond Lengths:

between O1 and S2: distance=1.668 ang___ between O1 and O3: distance=1.310 ang___
between S2 and O3: distance=2.604 ang___

Bond Angles:

for O3-O1-S2: angle=121.4 deg___

Bond Orders (Mulliken):

between O1 and S2: order=1.057___ between O1 and O3: order=1.065___
between S2 and O3: order=0.498___

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-S2 with 1.9925 electrons
__has 77.86% O 1 character in a sp2.80 hybrid
__has 22.14% S 2 character in a s0.25 p3 d0.06 hybrid

2. A bonding orbital for O1-O3 with 1.9968 electrons
__has 60.42% O 1 character in a s0.98 p3 hybrid
__has 39.58% O 3 character in a s0.44 p3 hybrid

3. A antibonding orbital for S2-O3 with 1.9979 electrons
__has 43.20% S 2 character in a p-pi orbital ( 99.82% p 0.18% d)
__has 56.80% O 3 character in a p-pi orbital ( 99.94% p 0.06% d)

11. A lone pair orbital for O1 with 1.9956 electrons

12. A lone pair orbital for O1 with 1.3765 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

13. A lone pair orbital for S2 with 1.9995 electrons

14. A lone pair orbital for S2 with 1.9788 electrons
__made from a s0.45 p3 hybrid

15. A lone pair orbital for O3 with 1.9984 electrons

16. A lone pair orbital for O3 with 1.9751 electrons
__made from a s0.83 p3 hybrid

79. A bonding orbital for S2-O3 with 0.6157 electrons
__has 56.80% S 2 character in a p-pi orbital ( 99.82% p 0.18% d)
__has 43.20% O 3 character in a p-pi orbital ( 99.94% p 0.06% d)

-With core pairs on: O 1 S 2 S 2 S 2 S 2 S 2 O 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 antibonding donor orbital, 3, for S2-O3 with the bonding acceptor orbital, 79, for S2-O3 is 26.9 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O1 with the antibonding acceptor orbital, 3, for S2-O3 is 65.6 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O1 with the bonding acceptor orbital, 79, for S2-O3 is 1870 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for S2 with the antibonding acceptor orbital, 78, for O1-O3 is 38.7 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 77, for O1-S2 is 49.5 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.

20 ----- 5.674

19 ----- 0.705

18 ----- -2.924

17 ----- -6.179

16 -^-v- -6.866

15 -^-v- -7.173

14 -^-v- -8.016

13 -^-v- -12.89

12 -^-v- -13.27

11 -^-v- -13.53

10 -^-v- -17.10

9 -^-v- -23.02

8 -^-v- -31.32

7 -^-v- -156.5

6 -^-v- -157.0

5 -^-v- -157.2

4 -^-v- -209.8

3 -^-v- -509.1

2 -^-v- -512.4

1 -^-v- -2389.

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 = -548.5687623470 Hartrees