## SOCl2, thionylchloride

 O3 \\ S1 - 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

S1 charge= 0.481
CL2 charge=-0.118
O3 charge=-0.243
CL4 charge=-0.118
with a dipole moment of 1.66245 Debye

## Bond Lengths:

between S1 and CL2: distance=2.184 ang___ between S1 and O3: distance=1.480 ang___
between S1 and CL4: distance=2.185 ang___

## Bond Angles:

for O3-S1-CL2: angle=108.1 deg___ for CL4-S1-CL2: angle=99.11 deg___

## Bond Orders (Mulliken):

between S1 and CL2: order=0.831___ between S1 and O3: order=1.464___
between S1 and CL4: order=0.831___

## 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 1.9891 electrons
__has 39.80% S 1 character in a s0.18 p3 d0.07 hybrid
__has 60.20% Cl 2 character in a s0.20 p3 hybrid

2. A bonding orbital for S1-O3 with 1.9924 electrons
__has 34.82% S 1 character in a s0.77 p3 d0.06 hybrid
__has 65.18% O 3 character in a s0.92 p3 hybrid

3. A bonding orbital for S1-Cl4 with 1.9892 electrons
__has 39.79% S 1 character in a s0.18 p3 d0.07 hybrid
__has 60.21% Cl 4 character in a s0.20 p3 hybrid

20. A lone pair orbital for S1 with 1.9972 electrons

21. A lone pair orbital for Cl2 with 1.9994 electrons

22. A lone pair orbital for Cl2 with 1.9813 electrons
__made from a s0.08 p3 hybrid

23. A lone pair orbital for Cl2 with 1.9742 electrons

24. A lone pair orbital for O3 with 1.9945 electrons

25. A lone pair orbital for O3 with 1.8126 electrons
__made from a s0.07 p3 hybrid

26. A lone pair orbital for O3 with 1.7525 electrons
__made from a p-pi orbital ( 99.85% p 0.15% d)

27. A lone pair orbital for Cl4 with 1.9994 electrons

28. A lone pair orbital for Cl4 with 1.9814 electrons
__made from a s0.08 p3 hybrid

29. A lone pair orbital for Cl4 with 1.9743 electrons

115. A antibonding orbital for S1-Cl2 with 0.2029 electrons
__has 60.20% S 1 character in a s0.18 p3 d0.07 hybrid
__has 39.80% Cl 2 character in a s0.20 p3 hybrid

117. A antibonding orbital for S1-Cl4 with 0.2033 electrons
__has 60.21% S 1 character in a s0.18 p3 d0.07 hybrid
__has 39.79% Cl 4 character in a s0.20 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 O 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, 23, for Cl2 with the antibonding acceptor orbital, 117, for S1-Cl4 is 24.0 kJ/mol.

The interaction of the second lone pair donor orbital, 25, for O3 with the antibonding acceptor orbital, 115, for S1-Cl2 is 115. kJ/mol.

The interaction of the second lone pair donor orbital, 25, for O3 with the antibonding acceptor orbital, 117, for S1-Cl4 is 114. kJ/mol.

The interaction of the third lone pair donor orbital, 26, for O3 with the antibonding acceptor orbital, 115, for S1-Cl2 is 154. kJ/mol.

The interaction of the third lone pair donor orbital, 26, for O3 with the antibonding acceptor orbital, 117, for S1-Cl4 is 156. kJ/mol.

The interaction of the third lone pair donor orbital, 29, for Cl4 with the antibonding acceptor orbital, 115, for S1-Cl2 is 23.9 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.

33 ----- 4.185

32 ----- -1.504

31 ----- -4.120

30 ----- -4.629

29 -^-v- -8.061

28 -^-v- -8.181

27 -^-v- -8.443

26 -^-v- -8.716

25 -^-v- -9.125

24 -^-v- -9.476

23 -^-v- -12.12

22 -^-v- -12.71

21 -^-v- -12.98

20 -^-v- -17.39

19 -^-v- -21.01

18 -^-v- -22.07

17 -^-v- -28.17

16 -^-v- -160.1

15 -^-v- -160.3
14 -^-v- -160.3

13 -^-v- -191.0 12 -^-v- -191.0 11 -^-v- -191.0 10 -^-v- -191.0

9 -^-v- -191.3 8 -^-v- -191.3

7 -^-v- -213.1

6 -^-v- -249.4 5 -^-v- -249.4

4 -^-v- -508.6

3 -^-v- -2392.

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 = -1393.9535055183 Hartrees