## S2Cl2 triplet

 CL3 \ S1 = S2 \ CL4
The multiplicity is 3.

## Atomic Charges and Dipole Moment

S1 charge= 0.119
S2 charge= 0.118
CL3 charge=-0.119
CL4 charge=-0.118
with a dipole moment of 0.00133 Debye

## Bond Lengths:

between S1 and S2: distance=2.018 ang___ between S1 and CL3: distance=2.269 ang___
between S1 and CL4: distance=3.603 ang___ between S2 and CL3: distance=3.604 ang___
between S2 and CL4: distance=2.269 ang___

## Bond Angles:

for CL3-S1-S2: angle=114.3 deg___ for CL4-S2-S1: angle=114.2 deg___

## Bond Orders (Mulliken):

between S1 and S2: order=1.626___ between S1 and CL3: order=0.518___
between S1 and CL4: order=0.061___ between S2 and CL3: order=0.061___
between S2 and CL4: order=0.518___

## 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.

The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for S1-S2 with 0.9721 electrons
__has 49.99% S 1 character in a s0.37 p3 hybrid
__has 50.01% S 2 character in a s0.37 p3 hybrid

2. A bonding orbital for S1-S2 with 0.9619 electrons
__has 49.94% S 1 character in a s0.15 p3 d0.05 hybrid
__has 50.06% S 2 character in a s0.15 p3 d0.05 hybrid

23. A lone pair orbital for S1 with 0.9994 electrons

24. A lone pair orbital for S1 with 0.9974 electrons
__made from a p-pi orbital ( 99.97% p)

25. A lone pair orbital for S2 with 0.9994 electrons

26. A lone pair orbital for S2 with 0.9974 electrons
__made from a p-pi orbital ( 99.97% p)

27. A lone pair orbital for Cl3 with 0.9997 electrons

28. A lone pair orbital for Cl3 with 0.9994 electrons
__made from a p-pi orbital ( 99.98% p)

29. A lone pair orbital for Cl3 with 0.9955 electrons
__made from a s0.09 p3 hybrid

30. A lone pair orbital for Cl3 with 0.8584 electrons
__made from a s0.38 p3 hybrid

31. A lone pair orbital for Cl4 with 0.9997 electrons

32. A lone pair orbital for Cl4 with 0.9994 electrons
__made from a p-pi orbital ( 99.98% p)

33. A lone pair orbital for Cl4 with 0.9955 electrons
__made from a s0.09 p3 hybrid

34. A lone pair orbital for Cl4 with 0.8585 electrons
__made from a s0.38 p3 hybrid

124. A antibonding orbital for S1-S2 with 0.2494 electrons
__has 50.06% S 1 character in a s0.15 p3 d0.05 hybrid
__has 49.94% S 2 character in a s0.15 p3 d0.05 hybrid

-With core pairs on: S 1 S 1 S 1 S 1 S 1 S 2 S 2 S 2 S 2 S 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 4 -

#### Up Electrons

1. A bonding orbital for S1-S2 with 0.9981 electrons
__has 50.00% S 1 character in a s0.51 p3 hybrid
__has 50.00% S 2 character in a s0.51 p3 hybrid

2. A bonding orbital for S1-S2 with 0.9992 electrons
__has 50.10% S 1 character in a p-pi orbital ( 99.07% p 0.93% d)
__has 49.90% S 2 character in a p-pi orbital ( 99.06% p 0.94% d)

3. A bonding orbital for S1-Cl3 with 0.9918 electrons
__has 60.24% S 1 character in a s0.36 p3 hybrid
__has 39.76% Cl 3 character in a s0.10 p3 hybrid

4. A bonding orbital for S2-Cl4 with 0.9918 electrons
__has 60.22% S 2 character in a s0.36 p3 hybrid
__has 39.78% Cl 4 character in a s0.10 p3 hybrid

25. A lone pair orbital for S1 with 0.9987 electrons

26. A lone pair orbital for S2 with 0.9988 electrons

27. A lone pair orbital for Cl3 with 0.9997 electrons

28. A lone pair orbital for Cl3 with 0.9898 electrons
__made from a s0.27 p3 hybrid

29. A lone pair orbital for Cl3 with 0.9820 electrons
__made from a p-pi orbital ( 99.98% p)

30. A lone pair orbital for Cl4 with 0.9997 electrons

31. A lone pair orbital for Cl4 with 0.9898 electrons
__made from a s0.27 p3 hybrid

32. A lone pair orbital for Cl4 with 0.9819 electrons
__made from a p-pi orbital ( 99.98% p)

-With core pairs on: S 1 S 1 S 1 S 1 S 1 S 2 S 2 S 2 S 2 S 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.

## 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. Only the spin up electron orbital energies are given.

38 ----- 4.536

37 ----- 3.287

36 ----- -2.827

35 ----- -4.481

34 -^--- -6.531
33 -^--- -6.570

32 -^-v- -8.024
31 -^-v- -8.116

30 -^-v- -8.506

29 -^-v- -8.828

28 -^-v- -9.640

27 -^-v- -10.31

26 -^-v- -11.43

25 -^-v- -12.20

24 -^-v- -16.85

23 -^-v- -20.13

22 -^-v- -21.16

21 -^-v- -22.46

20 -^-v- -157.7 19 -^-v- -157.7

18 -^-v- -157.8 17 -^-v- -157.8

16 -^-v- -158.1 15 -^-v- -158.1

14 -^-v- -190.8 13 -^-v- -190.8 12 -^-v- -190.8 11 -^-v- -190.8

10 -^-v- -191.2 9 -^-v- -191.2

8 -^-v- -210.7 7 -^-v- -210.7

6 -^-v- -249.2 5 -^-v- -249.2

4 -^-v- -2390. 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 = -1716.9068037929 Hartrees