## Cl2CS, thiophosgene

 S3 \\ C1 - CL2 / CL4
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= 0.013
CL2 charge= 0.014
S3 charge=-0.041
CL4 charge= 0.013
with a dipole moment of 0.49539 Debye

## Bond Lengths:

between C1 and CL2: distance=1.762 ang___ between C1 and S3: distance=1.618 ang___
between C1 and CL4: distance=1.763 ang___ between CL2 and S3: distance=2.993 ang___
between S3 and CL4: distance=2.993 ang___

## Bond Angles:

for S3-C1-CL2: angle=124.6 deg___ for CL4-C1-CL2: angle=110.8 deg___

## Bond Orders (Mulliken):

between C1 and CL2: order=0.859___ between C1 and S3: order=2.064___
between C1 and CL4: order=0.859___ between CL2 and S3: order=0.064___
between S3 and CL4: order=0.064___

## 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-Cl2 with 1.9923 electrons
__has 48.39% C 1 character in a sp2.54 hybrid
__has 51.61% Cl 2 character in a s0.56 p3 hybrid

2. A bonding orbital for C1-S3 with 1.9960 electrons
__has 60.32% C 1 character in a sp1.28 hybrid
__has 39.68% S 3 character in a s0.77 p3 hybrid

3. A bonding orbital for C1-S3 with 1.9955 electrons
__has 43.14% C 1 character in a p-pi orbital ( 99.76% p 0.24% d)
__has 56.86% S 3 character in a p-pi orbital ( 99.32% p 0.68% d)

4. A bonding orbital for C1-Cl4 with 1.9923 electrons
__has 48.38% C 1 character in a sp2.54 hybrid
__has 51.62% Cl 4 character in a s0.56 p3 hybrid

21. A lone pair orbital for Cl2 with 1.9861 electrons

22. A lone pair orbital for Cl2 with 1.9674 electrons

23. A lone pair orbital for Cl2 with 1.9068 electrons
__made from a p-pi orbital ( 99.94% p)

24. A lone pair orbital for S3 with 1.9748 electrons

25. A lone pair orbital for S3 with 1.8627 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

26. A lone pair orbital for Cl4 with 1.9861 electrons

27. A lone pair orbital for Cl4 with 1.9675 electrons

28. A lone pair orbital for Cl4 with 1.9070 electrons
__made from a p-pi orbital ( 99.95% p)

114. A antibonding orbital for C1-Cl2 with 0.1013 electrons
__has 51.61% C 1 character in a sp2.54 hybrid
__has 48.39% Cl 2 character in a s0.56 p3 hybrid

116. A antibonding orbital for C1-S3 with 0.1815 electrons
__has 56.86% C 1 character in a p-pi orbital ( 99.76% p 0.24% d)
__has 43.14% S 3 character in a p-pi orbital ( 99.32% p 0.68% d)

117. A antibonding orbital for C1-Cl4 with 0.1015 electrons
__has 51.62% C 1 character in a sp2.54 hybrid
__has 48.38% Cl 4 character in a s0.56 p3 hybrid

-With core pairs on: C 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 S 3 S 3 S 3 S 3 S 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 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 lone pair donor orbital, 21, for Cl2 with the antibonding acceptor orbital, 115, for C1-S3 is 20.6 kJ/mol.

The interaction of the second lone pair donor orbital, 22, for Cl2 with the antibonding acceptor orbital, 117, for C1-Cl4 is 44.1 kJ/mol.

The interaction of the third lone pair donor orbital, 23, for Cl2 with the second antibonding acceptor orbital, 116, for C1-S3 is 134. kJ/mol.

The interaction of lone pair donor orbital, 24, for S3 with the antibonding acceptor orbital, 114, for C1-Cl2 is 25.1 kJ/mol.

The interaction of lone pair donor orbital, 24, for S3 with the antibonding acceptor orbital, 117, for C1-Cl4 is 25.1 kJ/mol.

The interaction of the second lone pair donor orbital, 25, for S3 with the antibonding acceptor orbital, 114, for C1-Cl2 is 112. kJ/mol.

The interaction of the second lone pair donor orbital, 25, for S3 with the antibonding acceptor orbital, 117, for C1-Cl4 is 112. kJ/mol.

The interaction of lone pair donor orbital, 26, for Cl4 with the antibonding acceptor orbital, 115, for C1-S3 is 20.6 kJ/mol.

The interaction of the second lone pair donor orbital, 27, for Cl4 with the antibonding acceptor orbital, 114, for C1-Cl2 is 44.0 kJ/mol.

The interaction of the third lone pair donor orbital, 28, for Cl4 with the second antibonding acceptor orbital, 116, for C1-S3 is 134. 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.

32 ----- 1.413

31 ----- -0.546

30 ----- -2.241

29 ----- -4.010

28 -^-v- -6.489

27 -^-v- -7.695

26 -^-v- -8.293

25 -^-v- -8.720

24 -^-v- -8.933

23 -^-v- -10.89

22 -^-v- -11.30

21 -^-v- -12.41

20 -^-v- -14.64

19 -^-v- -19.68

18 -^-v- -21.49

17 -^-v- -23.64

16 -^-v- -155.3

15 -^-v- -155.6
14 -^-v- -155.7

13 -^-v- -191.3 12 -^-v- -191.3
11 -^-v- -191.4 10 -^-v- -191.4

9 -^-v- -191.8 8 -^-v- -191.8

7 -^-v- -208.4

6 -^-v- -249.8 5 -^-v- -249.8

4 -^-v- -271.4

3 -^-v- -2387.

2 -^-v- -2731. 1 -^-v- -2731.

## 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 = -1356.8150948286 Hartrees