SO2Cl2

O3
\\
CL5 - S1 - CL2
//
O4
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= 0.505
CL2 charge=-0.020
O3 charge=-0.232
O4 charge=-0.232
CL5 charge=-0.019
with a dipole moment of 1.33646 Debye

Bond Lengths:

between S1 and CL2: distance=2.121 ang___ between S1 and O3: distance=1.464 ang___
between S1 and O4: distance=1.464 ang___ between S1 and CL5: distance=2.118 ang___
between O3 and O4: distance=2.584 ang___

Bond Angles:

for O3-S1-CL2: angle=107.4 deg___ for O4-S1-CL2: angle=107.5 deg___
for CL5-S1-CL2: angle=100.5 deg___

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Bond Orders (Mulliken):

between S1 and CL2: order=0.927___ between S1 and O3: order=1.627___
between S1 and O4: order=1.629___ between S1 and CL5: order=0.927___
between O3 and O4: order=-0.143___

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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 1.9587 electrons
__has 45.33% S 1 character in a s0.69 p3 d0.11 hybrid
__has 54.67% Cl 2 character in a s0.20 p3 hybrid

2. A bonding orbital for S1-O3 with 1.9807 electrons
__has 37.22% S 1 character in a sp2.04 hybrid
__has 62.78% O 3 character in a s0.85 p3 hybrid

3. A bonding orbital for S1-O4 with 1.9808 electrons
__has 37.17% S 1 character in a sp2.04 hybrid
__has 62.83% O 4 character in a s0.85 p3 hybrid

4. A bonding orbital for S1-Cl5 with 1.9588 electrons
__has 45.33% S 1 character in a s0.69 p3 d0.11 hybrid
__has 54.67% Cl 5 character in a s0.20 p3 hybrid

22. A lone pair orbital for Cl2 with 1.9955 electrons
__made from a sp0.07 hybrid

23. A lone pair orbital for Cl2 with 1.9787 electrons
__made from a p-pi orbital ( 99.95% p)

24. A lone pair orbital for Cl2 with 1.9736 electrons
__made from a p3 hybrid

25. A lone pair orbital for O3 with 1.9768 electrons
__made from a sp0.28 hybrid

26. A lone pair orbital for O3 with 1.8197 electrons
__made from a p3 hybrid

27. A lone pair orbital for O3 with 1.7903 electrons
__made from a p-pi orbital ( 99.86% p 0.14% d)

28. A lone pair orbital for O4 with 1.9768 electrons
__made from a sp0.28 hybrid

29. A lone pair orbital for O4 with 1.8197 electrons
__made from a p3 hybrid

30. A lone pair orbital for O4 with 1.7903 electrons
__made from a p-pi orbital ( 99.86% p 0.14% d)

31. A lone pair orbital for Cl5 with 1.9955 electrons
__made from a sp0.07 hybrid

32. A lone pair orbital for Cl5 with 1.9785 electrons
__made from a p-pi orbital ( 99.95% p)

33. A lone pair orbital for Cl5 with 1.9734 electrons
__made from a p3 hybrid

138. A antibonding orbital for S1-Cl2 with 0.2744 electrons
__has 54.67% S 1 character in a s0.69 p3 d0.11 hybrid
__has 45.33% Cl 2 character in a s0.20 p3 hybrid

139. A antibonding orbital for S1-O3 with 0.1220 electrons
__has 62.78% S 1 character in a sp2.04 hybrid
__has 37.22% O 3 character in a s0.85 p3 hybrid

140. A antibonding orbital for S1-O4 with 0.1219 electrons
__has 62.83% S 1 character in a sp2.04 hybrid
__has 37.17% O 4 character in a s0.85 p3 hybrid

141. A antibonding orbital for S1-Cl5 with 0.2733 electrons
__has 54.67% S 1 character in a s0.69 p3 d0.11 hybrid
__has 45.33% Cl 5 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 O 4 Cl 5 Cl 5 Cl 5 Cl 5 Cl 5 -

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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 bonding donor orbital, 1, for S1-Cl2 with the antibonding acceptor orbital, 139, for S1-O3 is 29.2 kJ/mol.

The interaction of bonding donor orbital, 1, for S1-Cl2 with the antibonding acceptor orbital, 140, for S1-O4 is 29.2 kJ/mol.

The interaction of bonding donor orbital, 1, for S1-Cl2 with the antibonding acceptor orbital, 141, for S1-Cl5 is 26.7 kJ/mol.

The interaction of bonding donor orbital, 4, for S1-Cl5 with the antibonding acceptor orbital, 138, for S1-Cl2 is 26.6 kJ/mol.

The interaction of bonding donor orbital, 4, for S1-Cl5 with the antibonding acceptor orbital, 139, for S1-O3 is 29.1 kJ/mol.

The interaction of bonding donor orbital, 4, for S1-Cl5 with the antibonding acceptor orbital, 140, for S1-O4 is 29.1 kJ/mol.

The interaction of the third lone pair donor orbital, 24, for Cl2 with the antibonding acceptor orbital, 141, for S1-Cl5 is 21.4 kJ/mol.

The interaction of the second lone pair donor orbital, 26, for O3 with the antibonding acceptor orbital, 138, for S1-Cl2 is 58.8 kJ/mol.

The interaction of the second lone pair donor orbital, 26, for O3 with the antibonding acceptor orbital, 140, for S1-O4 is 114. kJ/mol.

The interaction of the second lone pair donor orbital, 26, for O3 with the antibonding acceptor orbital, 141, for S1-Cl5 is 55.3 kJ/mol.

The interaction of the third lone pair donor orbital, 27, for O3 with the antibonding acceptor orbital, 138, for S1-Cl2 is 133. kJ/mol.

The interaction of the third lone pair donor orbital, 27, for O3 with the antibonding acceptor orbital, 141, for S1-Cl5 is 136. kJ/mol.

The interaction of the second lone pair donor orbital, 29, for O4 with the antibonding acceptor orbital, 138, for S1-Cl2 is 53.6 kJ/mol.

The interaction of the second lone pair donor orbital, 29, for O4 with the antibonding acceptor orbital, 139, for S1-O3 is 114. kJ/mol.

The interaction of the second lone pair donor orbital, 29, for O4 with the antibonding acceptor orbital, 141, for S1-Cl5 is 60.6 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for O4 with the antibonding acceptor orbital, 138, for S1-Cl2 is 139. kJ/mol.

The interaction of the third lone pair donor orbital, 30, for O4 with the antibonding acceptor orbital, 141, for S1-Cl5 is 131. kJ/mol.

The interaction of the third lone pair donor orbital, 33, for Cl5 with the antibonding acceptor orbital, 138, for S1-Cl2 is 21.7 kJ/mol.

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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.

37 ----- 0.188


36 ----- -1.170


35 ----- -3.186


34 ----- -5.386


33 -^-v- -8.673
32 -^-v- -8.688
31 -^-v- -8.718

30 -^-v- -9.706
29 -^-v- -9.744

28 -^-v- -10.05
27 -^-v- -10.13
26 -^-v- -10.20


25 -^-v- -13.06

24 -^-v- -13.71

23 -^-v- -14.27


22 -^-v- -17.06


21 -^-v- -21.90

20 -^-v- -22.69


19 -^-v- -27.05


18 -^-v- -29.74


17 -^-v- -161.9

16 -^-v- -162.0
15 -^-v- -162.1


14 -^-v- -191.7 13 -^-v- -191.7 12 -^-v- -191.7 11 -^-v- -191.7

10 -^-v- -192.2 9 -^-v- -192.2


8 -^-v- -214.8


7 -^-v- -250.2 6 -^-v- -250.2


5 -^-v- -508.6
4 -^-v- -508.7


3 -^-v- -2394.


2 -^-v- -2731. 1 -^-v- -2731.

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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 = -1469.1714270077 Hartrees

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