## OCS

 S3 = C1 = 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

C1 charge= 0.235
O2 charge=-0.188
S3 charge=-0.047
with a dipole moment of 0.85118 Debye

## Bond Lengths:

between C1 and O2: distance=1.177 ang___ between C1 and S3: distance=1.576 ang___
between O2 and S3: distance=2.753 ang___

## Bond Angles:

for S3-C1-O2: angle=179.9 deg___

## Bond Orders (Mulliken):

between C1 and O2: order=1.702___ between C1 and S3: order=1.994___
between O2 and S3: order=0.100___

## 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 C1-O2 with 1.9996 electrons
__has 34.34% C 1 character in a sp1.39 hybrid
__has 65.66% O 2 character in a sp1.35 hybrid

2. A bonding orbital for C1-O2 with 1.9989 electrons
__has 23.29% C 1 character in a p-pi orbital ( 99.45% p 0.55% d)
__has 76.71% O 2 character in a p-pi orbital ( 99.78% p 0.22% d)

3. A bonding orbital for C1-O2 with 1.9989 electrons
__has 23.29% C 1 character in a p-pi orbital ( 99.45% p 0.55% d)
__has 76.71% O 2 character in a p-pi orbital ( 99.78% p 0.22% d)

4. A bonding orbital for C1-S3 with 1.9976 electrons
__has 59.53% C 1 character in a sp0.71 hybrid
__has 40.47% S 3 character in a s0.65 p3 hybrid

12. A lone pair orbital for O2 with 1.9731 electrons

13. A lone pair orbital for S3 with 1.9752 electrons

14. A lone pair orbital for S3 with 1.6296 electrons
__made from a p-pi orbital ( 99.61% p 0.39% d)

15. A lone pair orbital for S3 with 1.6296 electrons
__made from a p-pi orbital ( 99.61% p 0.39% d)

77. A antibonding orbital for C1-O2 with 0.3513 electrons
__has 76.71% C 1 character in a p-pi orbital ( 99.45% p 0.55% d)
__has 23.29% O 2 character in a p-pi orbital ( 99.78% p 0.22% d)

78. A antibonding orbital for C1-O2 with 0.3513 electrons
__has 76.71% C 1 character in a p-pi orbital ( 99.45% p 0.55% d)
__has 23.29% O 2 character in a p-pi orbital ( 99.78% p 0.22% d)

-With core pairs on: C 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 lone pair donor orbital, 12, for O2 with the antibonding acceptor orbital, 79, for C1-S3 is 45.4 kJ/mol.

The interaction of lone pair donor orbital, 13, for S3 with the antibonding acceptor orbital, 76, for C1-O2 is 103. kJ/mol.

The interaction of the second lone pair donor orbital, 14, for S3 with the second antibonding acceptor orbital, 77, for C1-O2 is 578. kJ/mol.

The interaction of the third lone pair donor orbital, 15, for S3 with the third antibonding acceptor orbital, 78, for C1-O2 is 578. 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.

19 ----- 2.691

18 ----- 0.117

17 ----- -2.161 16 ----- -2.162

15 -^-v- -7.648 14 -^-v- -7.649

13 -^-v- -11.74
12 -^-v- -11.78 11 -^-v- -11.78

10 -^-v- -13.46

9 -^-v- -20.63

8 -^-v- -28.38

7 -^-v- -155.9 6 -^-v- -155.9

5 -^-v- -156.2

4 -^-v- -208.9

3 -^-v- -270.6

2 -^-v- -508.8

1 -^-v- -2388.

## 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 = -511.6275188811 Hartrees