## CS22+

 S3 = C1 = S2
The ion charge is 2.

## Atomic Charges and Dipole Moment

C1 charge=-0.162
S2 charge= 1.081
S3 charge= 1.081
with a dipole moment of 0.00178 Debye

## Bond Lengths:

between C1 and S2: distance=1.586 ang___ between C1 and S3: distance=1.586 ang___
between S2 and S3: distance=3.172 ang___

## Bond Angles:

for S3-C1-S2: angle=179.9 deg___

## Bond Orders (Mulliken):

between C1 and S2: order=1.998___ between C1 and S3: order=1.997___
between S2 and S3: order=0.640___

## 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 1.9986 electrons
__has 62.05% C 1 character in a sp1.00 hybrid
__has 37.95% S 2 character in a s0.65 p3 hybrid

2. A bonding orbital for C1-S2 with 1.9983 electrons
__has 25.65% C 1 character in a p-pi orbital ( 99.65% p 0.35% d)
__has 74.35% S 2 character in a p-pi orbital ( 99.47% p 0.53% d)

3. A bonding orbital for C1-S2 with 1.6422 electrons
__has 78.18% C 1 character in a p-pi orbital (100.00% p)
__has 21.82% S 2 character in a p-pi orbital ( 98.09% p 1.91% d)

4. A bonding orbital for C1-S3 with 1.9986 electrons
__has 62.05% C 1 character in a sp1.00 hybrid
__has 37.95% S 3 character in a s0.65 p3 hybrid

16. A lone pair orbital for S2 with 1.9812 electrons

17. A lone pair orbital for S3 with 1.9812 electrons

18. A lone pair orbital for S3 with 1.5891 electrons
__made from a p-pi orbital ( 99.52% p 0.48% d)

19. A lone pair orbital for S3 with 0.3581 electrons
__made from a p-pi orbital ( 98.09% p 1.91% d)

84. A antibonding orbital for C1-S2 with 0.4014 electrons
__has 74.35% C 1 character in a p-pi orbital ( 99.65% p 0.35% d)
__has 25.65% S 2 character in a p-pi orbital ( 99.47% p 0.53% d)

-With core pairs on: C 1 S 2 S 2 S 2 S 2 S 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 the third bonding donor orbital, 3, for C1-S2 with the third lone pair acceptor orbital, 19, for S3 is 604. kJ/mol.

The interaction of the third bonding donor orbital, 3, for C1-S2 with the third antibonding acceptor orbital, 85, for C1-S2 is 23.8 kJ/mol.

The interaction of lone pair donor orbital, 16, for S2 with the antibonding acceptor orbital, 86, for C1-S3 is 71.5 kJ/mol.

The interaction of lone pair donor orbital, 17, for S3 with the antibonding acceptor orbital, 83, for C1-S2 is 71.5 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for S3 with the second antibonding acceptor orbital, 84, for C1-S2 is 728. kJ/mol.

The interaction of the third lone pair donor orbital, 19, for S3 with the third antibonding acceptor orbital, 85, for C1-S2 is 75.5 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.

22 ----- -13.68

21 ----- -16.70

20 ----- -17.23

19 ----- -21.61

18 -^-v- -20.86

17 -^-v- -23.54

16 -^-v- -24.11

15 -^-v- -25.01

14 -^-v- -27.00

13 -^-v- -34.17

12 -^-v- -36.02

11 -^-v- -171.9 10 -^-v- -171.9

9 -^-v- -172.2 8 -^-v- -172.2

7 -^-v- -172.6 6 -^-v- -172.6

5 -^-v- -225.1 4 -^-v- -225.1

3 -^-v- -284.1

2 -^-v- -2404. 1 -^-v- -2404.

## 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 = -833.5513546408 Hartrees