## SCl3-

 CL3 \ S1 - CL2 / CL4
The ion charge is -1.

## Atomic Charges and Dipole Moment

S1 charge= 0.087
CL2 charge=-0.190
CL3 charge=-0.448
CL4 charge=-0.448
with a dipole moment of 1.47219 Debye

## Bond Lengths:

between S1 and CL2: distance=2.153 ang___ between S1 and CL3: distance=2.436 ang___
between S1 and CL4: distance=2.437 ang___ between CL3 and CL4: distance=4.792 ang___

## Bond Angles:

for CL3-S1-CL2: angle=100.4 deg___ for CL4-S1-CL2: angle=100.4 deg___

## Bond Orders (Mulliken):

between S1 and CL2: order=0.847___ between S1 and CL3: order=0.386___
between S1 and CL4: order=0.385___ between CL3 and CL4: order=0.094___

## 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 S1-Cl2 with 1.9992 electrons
__has 37.65% S 1 character in a s0.14 p3 hybrid
__has 62.35% Cl 2 character in a s0.33 p3 hybrid

2. A bonding orbital for S1-Cl3 with 1.9979 electrons
__has 24.22% S 1 character in a p3 hybrid
__has 75.78% Cl 3 character in a s0.26 p3 hybrid

23. A lone pair orbital for S1 with 1.9976 electrons

24. A lone pair orbital for S1 with 1.9966 electrons

25. A lone pair orbital for Cl2 with 1.9986 electrons

26. A lone pair orbital for Cl2 with 1.9984 electrons
__made from a p-pi orbital ( 99.99% p)

27. A lone pair orbital for Cl2 with 1.9699 electrons
__made from a p-pi orbital ( 99.97% p)

28. A lone pair orbital for Cl3 with 1.9994 electrons

29. A lone pair orbital for Cl3 with 1.9993 electrons

30. A lone pair orbital for Cl3 with 1.9832 electrons

31. A lone pair orbital for Cl4 with 1.9994 electrons

32. A lone pair orbital for Cl4 with 1.9993 electrons

33. A lone pair orbital for Cl4 with 1.9832 electrons

34. A lone pair orbital for Cl4 with 1.6084 electrons
__made from a s0.26 p3 hybrid

124. A antibonding orbital for S1-Cl3 with 0.3871 electrons
__has 75.78% S 1 character in a p3 hybrid
__has 24.22% Cl 3 character in a s0.26 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 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 the third lone pair donor orbital, 27, for Cl2 with the antibonding acceptor orbital, 124, for S1-Cl3 is 40.5 kJ/mol.

The interaction of lone pair donor orbital, 31, for Cl4 with the antibonding acceptor orbital, 124, for S1-Cl3 is 37.9 kJ/mol.

The interaction of the third lone pair donor orbital, 33, for Cl4 with the antibonding acceptor orbital, 123, for S1-Cl2 is 16.3 kJ/mol.

The interaction of 4th lone pair donor orbital, 34, for Cl4 with the antibonding acceptor orbital, 123, for S1-Cl2 is 3.05 kJ/mol.

The interaction of 4th lone pair donor orbital, 34, for Cl4 with the antibonding acceptor orbital, 124, for S1-Cl3 is 655. 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.

38 ----- 10.46
37 ----- 9.489

36 ----- 0.885

35 ----- 0.497

34 -^-v- -1.319

33 -^-v- -2.402

32 -^-v- -2.652
31 -^-v- -2.672

30 -^-v- -2.865

29 -^-v- -3.003

28 -^-v- -3.905

27 -^-v- -4.598

26 -^-v- -5.887

25 -^-v- -6.487

24 -^-v- -12.33

23 -^-v- -14.60

22 -^-v- -14.86

21 -^-v- -17.14

20 -^-v- -152.1

19 -^-v- -152.7
18 -^-v- -152.8

17 -^-v- -184.7 16 -^-v- -184.7
15 -^-v- -184.8 14 -^-v- -184.8

13 -^-v- -185.0 12 -^-v- -185.0

11 -^-v- -186.3
10 -^-v- -186.4

9 -^-v- -186.8

8 -^-v- -205.4

7 -^-v- -243.1 6 -^-v- -243.1

5 -^-v- -244.8

4 -^-v- -2385.

3 -^-v- -2724. 2 -^-v- -2724.

1 -^-v- -2726.

## 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 = -1779.0646529788 Hartrees