## SCl2, sulfur dichloride

 CL3 \ S1 - CL2
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

S1 charge= 0.082
CL2 charge=-0.041
CL3 charge=-0.041
with a dipole moment of 0.54140 Debye

## Bond Lengths:

between S1 and CL2: distance=2.089 ang___ between S1 and CL3: distance=2.090 ang___

## Bond Angles:

for CL3-S1-CL2: angle=105.0 deg___

## Bond Orders (Mulliken):

between S1 and CL2: order=0.877___ between S1 and CL3: order=0.877___

## 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.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for S1-Cl2 with 1.9963 electrons
__has 41.32% S 1 character in a s0.23 p3 d0.05 hybrid
__has 58.68% Cl 2 character in a s0.29 p3 hybrid

2. A bonding orbital for S1-Cl3 with 1.9963 electrons
__has 41.32% S 1 character in a s0.23 p3 d0.05 hybrid
__has 58.68% Cl 3 character in a s0.29 p3 hybrid

18. A lone pair orbital for S1 with 1.9988 electrons

19. A lone pair orbital for S1 with 1.9946 electrons
__made from a p-pi orbital ( 99.98% p)

20. A lone pair orbital for Cl2 with 1.9994 electrons

21. A lone pair orbital for Cl2 with 1.9973 electrons
__made from a p-pi orbital ( 99.98% p)

22. A lone pair orbital for Cl2 with 1.9649 electrons
__made from a s0.05 p3 hybrid

23. A lone pair orbital for Cl3 with 1.9994 electrons

24. A lone pair orbital for Cl3 with 1.9974 electrons
__made from a p-pi orbital ( 99.98% p)

25. A lone pair orbital for Cl3 with 1.9650 electrons
__made from a s0.05 p3 hybrid

-With core pairs on: S 1 S 1 S 1 S 1 S 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 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 lone pair donor orbital, 22, for Cl2 with the antibonding acceptor orbital, 93, for S1-Cl3 is 38.5 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for Cl3 with the antibonding acceptor orbital, 92, for S1-Cl2 is 38.4 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.

29 ----- 5.412

28 ----- 4.401

27 ----- -3.600

26 ----- -4.220

25 -^-v- -6.209

24 -^-v- -8.466
23 -^-v- -8.538

22 -^-v- -8.696

21 -^-v- -9.790

20 -^-v- -10.83

19 -^-v- -12.11

18 -^-v- -17.24

17 -^-v- -21.28

16 -^-v- -22.86

15 -^-v- -157.1

14 -^-v- -157.7
13 -^-v- -157.8

12 -^-v- -191.1 11 -^-v- -191.1
10 -^-v- -191.2 9 -^-v- -191.2

8 -^-v- -191.6 7 -^-v- -191.6

6 -^-v- -210.4

5 -^-v- -249.6 4 -^-v- -249.6

3 -^-v- -2390.

2 -^-v- -2730. 1 -^-v- -2730.

## 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 = -1318.6992087320 Hartrees