S2Cl2

CL3
\
S1 - S2 - 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= 0.110
S2 charge= 0.109
CL3 charge=-0.109
CL4 charge=-0.109
with a dipole moment of 1.49212 Debye

Bond Lengths:

between S1 and S2: distance=1.973 ang___ between S1 and CL3: distance=2.168 ang___
between S1 and CL4: distance=3.405 ang___ between S2 and CL3: distance=3.412 ang___
between S2 and CL4: distance=2.166 ang___

Bond Angles:

for CL3-S1-S2: angle=110.8 deg___ for CL4-S2-S1: angle=110.5 deg___

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Bond Orders (Mulliken):

between S1 and S2: order=1.202___ between S1 and CL3: order=0.788___
between S1 and CL4: order=0.068___ between S2 and CL3: order=0.068___
between S2 and CL4: order=0.788___

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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-S2 with 1.9919 electrons
__has 49.99% S 1 character in a s0.47 p3 d0.05 hybrid
__has 50.01% S 2 character in a s0.47 p3 d0.05 hybrid

2. A bonding orbital for S1-Cl3 with 1.9958 electrons
__has 40.79% S 1 character in a s0.19 p3 hybrid
__has 59.21% Cl 3 character in a s0.24 p3 hybrid

3. A bonding orbital for S2-Cl4 with 1.9958 electrons
__has 40.80% S 2 character in a s0.19 p3 hybrid
__has 59.20% Cl 4 character in a s0.24 p3 hybrid

24. A lone pair orbital for S1 with 1.9985 electrons
__made from a sp0.26 hybrid

25. A lone pair orbital for S1 with 1.8893 electrons
__made from a s0.06 p3 hybrid

26. A lone pair orbital for S2 with 1.9985 electrons
__made from a sp0.26 hybrid

27. A lone pair orbital for S2 with 1.8887 electrons
__made from a s0.06 p3 hybrid

28. A lone pair orbital for Cl3 with 1.9996 electrons
__made from a sp0.12 hybrid

29. A lone pair orbital for Cl3 with 1.9949 electrons
__made from a p3 hybrid

30. A lone pair orbital for Cl3 with 1.9804 electrons
__made from a s0.10 p3 hybrid

31. A lone pair orbital for Cl4 with 1.9996 electrons
__made from a sp0.12 hybrid

32. A lone pair orbital for Cl4 with 1.9949 electrons
__made from a p3 hybrid

33. A lone pair orbital for Cl4 with 1.9805 electrons
__made from a s0.09 p3 hybrid

123. A antibonding orbital for S1-Cl3 with 0.1011 electrons
__has 59.21% S 1 character in a s0.19 p3 hybrid
__has 40.79% Cl 3 character in a s0.24 p3 hybrid

124. A antibonding orbital for S2-Cl4 with 0.1006 electrons
__has 59.20% S 2 character in a s0.19 p3 hybrid
__has 40.80% Cl 4 character in a s0.24 p3 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 -

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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 the second lone pair donor orbital, 25, for S1 with the antibonding acceptor orbital, 124, for S2-Cl4 is 113. kJ/mol.

The interaction of the second lone pair donor orbital, 27, for S2 with the antibonding acceptor orbital, 123, for S1-Cl3 is 114. kJ/mol.

The interaction of the third lone pair donor orbital, 30, for Cl3 with the antibonding acceptor orbital, 122, for S1-S2 is 20.7 kJ/mol.

The interaction of the third lone pair donor orbital, 33, for Cl4 with the antibonding acceptor orbital, 122, for S1-S2 is 20.6 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 ----- 3.500


36 ----- -2.235


35 ----- -4.200

34 ----- -4.372


33 -^-v- -7.148

32 -^-v- -7.249

31 -^-v- -7.961

30 -^-v- -8.432

29 -^-v- -8.931

28 -^-v- -9.099


27 -^-v- -10.68

26 -^-v- -11.06


25 -^-v- -12.30


24 -^-v- -16.37


23 -^-v- -19.90


22 -^-v- -21.33


21 -^-v- -22.73


20 -^-v- -157.5 19 -^-v- -157.5

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

16 -^-v- -157.9 15 -^-v- -157.9


14 -^-v- -190.7 13 -^-v- -190.7
12 -^-v- -190.8 11 -^-v- -190.8

10 -^-v- -191.1 9 -^-v- -191.1


8 -^-v- -210.6 7 -^-v- -210.6


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


4 -^-v- -2390. 3 -^-v- -2390.


2 -^-v- -2730. 1 -^-v- -2730.

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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 = -1716.9531572340 Hartrees

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