SCl22+

 CL3 \\ S1 = CL2
The ion charge is 2.

Atomic Charges and Dipole Moment

S1 charge= 0.743
CL2 charge= 0.628
CL3 charge= 0.628
with a dipole moment of 0.69706 Debye

Bond Lengths:

between S1 and CL2: distance=1.951 ang___ between S1 and CL3: distance=1.951 ang___
between CL2 and CL3: distance=3.255 ang___

Bond Angles:

for CL3-S1-CL2: angle=113.0 deg___

Bond Orders (Mulliken):

between S1 and CL2: order=1.546___ between S1 and CL3: order=1.546___
between CL2 and CL3: order=0.201___

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 1.9944 electrons
__has 48.75% S 1 character in a s0.37 p3 d0.07 hybrid
__has 51.25% Cl 2 character in a s0.25 p3 hybrid

2. A bonding orbital for S1-Cl3 with 1.9995 electrons
__has 24.47% S 1 character in a p-pi orbital ( 97.65% p 2.35% d)
__has 75.53% Cl 3 character in a p-pi orbital ( 99.46% p 0.54% d)

3. A bonding orbital for S1-Cl3 with 1.9944 electrons
__has 48.74% S 1 character in a s0.37 p3 d0.07 hybrid
__has 51.26% Cl 3 character in a s0.26 p3 hybrid

19. A lone pair orbital for S1 with 1.9990 electrons

20. A lone pair orbital for Cl2 with 1.9987 electrons

21. A lone pair orbital for Cl2 with 1.9423 electrons
__made from a s0.07 p3 hybrid

22. A lone pair orbital for Cl2 with 1.6014 electrons
__made from a p-pi orbital ( 99.50% p 0.50% d)

23. A lone pair orbital for Cl3 with 1.9987 electrons

24. A lone pair orbital for Cl3 with 1.9423 electrons
__made from a s0.07 p3 hybrid

92. A antibonding orbital for S1-Cl3 with 0.3719 electrons
__has 75.53% S 1 character in a p-pi orbital ( 97.65% p 2.35% d)
__has 24.47% Cl 3 character in a p-pi orbital ( 99.46% p 0.54% d)

-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 second lone pair donor orbital, 21, for Cl2 with the second antibonding acceptor orbital, 93, for S1-Cl3 is 57.4 kJ/mol.

The interaction of the third lone pair donor orbital, 22, for Cl2 with the antibonding acceptor orbital, 92, for S1-Cl3 is 441. kJ/mol.

The interaction of the second lone pair donor orbital, 24, for Cl3 with the antibonding acceptor orbital, 91, for S1-Cl2 is 57.5 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.

28 ----- -8.126

27 ----- -16.12

26 ----- -17.44

25 ----- -20.49

24 -^-v- -22.23 23 -^-v- -22.24

22 -^-v- -22.78

21 -^-v- -24.86

20 -^-v- -25.13

19 -^-v- -26.78

18 -^-v- -31.42

17 -^-v- -36.24

16 -^-v- -38.56

15 -^-v- -173.8

14 -^-v- -174.0
13 -^-v- -174.0

12 -^-v- -206.2 11 -^-v- -206.2

10 -^-v- -206.5 9 -^-v- -206.5

8 -^-v- -206.7 7 -^-v- -206.7

6 -^-v- -226.8

5 -^-v- -264.8 4 -^-v- -264.8

3 -^-v- -2406.

2 -^-v- -2746. 1 -^-v- -2746.

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 = -1317.7224242313 Hartrees