## OCS2+

 O3 E C1 - S2
The ion charge is 2.

## Atomic Charges and Dipole Moment

C1 charge= 0.374
S2 charge= 1.258
O3 charge= 0.366
with a dipole moment of 2.56584 Debye

## Bond Lengths:

between C1 and S2: distance=1.702 ang___ between C1 and O3: distance=1.153 ang___

## Bond Angles:

for O3-C1-S2: angle=179.9 deg___

## Bond Orders (Mulliken):

between C1 and S2: order=1.215___ between C1 and O3: order=2.349___

## 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-S2 with 1.9979 electrons
__has 65.09% C 1 character in a sp0.88 hybrid
__has 34.91% S 2 character in a s0.28 p3 d0.05 hybrid

2. A bonding orbital for C1-O3 with 1.9996 electrons
__has 34.83% C 1 character in a sp1.13 hybrid
__has 65.17% O 3 character in a sp1.52 hybrid

3. A bonding orbital for C1-O3 with 1.9994 electrons
__has 25.97% C 1 character in a p-pi orbital ( 99.41% p 0.59% d)
__has 74.03% O 3 character in a p-pi orbital ( 99.68% p 0.32% d)

4. A bonding orbital for C1-O3 with 1.9607 electrons
__has 39.79% C 1 character in a p-pi orbital ( 99.76% p 0.24% d)
__has 60.21% O 3 character in a p-pi orbital ( 99.64% p 0.36% d)

12. A lone pair orbital for S2 with 1.9900 electrons

13. A lone pair orbital for S2 with 1.8351 electrons
__made from a p-pi orbital ( 99.63% p 0.37% d)

15. A lone pair orbital for O3 with 1.9816 electrons

78. A antibonding orbital for C1-O3 with 0.1538 electrons
__has 74.03% C 1 character in a p-pi orbital ( 99.41% p 0.59% d)
__has 25.97% O 3 character in a p-pi orbital ( 99.68% p 0.32% d)

-With core pairs on: C 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 the third bonding donor orbital, 4, for C1-O3 with the third lone pair acceptor orbital, 14, for S2 is 58.5 kJ/mol.

The interaction of lone pair donor orbital, 12, for S2 with the antibonding acceptor orbital, 77, for C1-O3 is 48.9 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for S2 with the second antibonding acceptor orbital, 78, for C1-O3 is 246. kJ/mol.

The interaction of lone pair donor orbital, 15, for O3 with the antibonding acceptor orbital, 76, for C1-S2 is 35.1 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.

18 ----- -17.26

17 ----- -17.87

16 ----- -18.33

15 ----- -24.73

14 -^-v- -23.69

13 -^-v- -27.40

12 -^-v- -27.83

11 -^-v- -27.95

10 -^-v- -29.53

9 -^-v- -37.40

8 -^-v- -44.94

7 -^-v- -175.3

6 -^-v- -175.9

5 -^-v- -176.5

4 -^-v- -228.8

3 -^-v- -287.3

2 -^-v- -526.2

1 -^-v- -2408.

## 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 = -510.4556725021 Hartrees