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 C1-Cl2 with 1.9923 electrons
__has 48.39% C 1 character in a sp2.54 hybrid
__has 51.61% Cl 2 character in a s0.56 p3 hybrid
2. A bonding orbital for C1-S3 with 1.9960 electrons
__has 60.32% C 1 character in a sp1.28 hybrid
__has 39.68% S 3 character in a s0.77 p3 hybrid
3. A bonding orbital for C1-S3 with 1.9955 electrons
__has 43.14% C 1 character in a p-pi orbital ( 99.76% p 0.24% d)
__has 56.86% S 3 character in a p-pi orbital ( 99.32% p 0.68% d)
4. A bonding orbital for C1-Cl4 with 1.9923 electrons
__has 48.38% C 1 character in a sp2.54 hybrid
__has 51.62% Cl 4 character in a s0.56 p3 hybrid
21. A lone pair orbital for Cl2 with 1.9861 electrons
__made from a sp0.19 hybrid
22. A lone pair orbital for Cl2 with 1.9674 electrons
__made from a p3 hybrid
23. A lone pair orbital for Cl2 with 1.9068 electrons
__made from a p-pi orbital ( 99.94% p)
24. A lone pair orbital for S3 with 1.9748 electrons
__made from a sp0.25 hybrid
25. A lone pair orbital for S3 with 1.8627 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)
26. A lone pair orbital for Cl4 with 1.9861 electrons
__made from a sp0.19 hybrid
27. A lone pair orbital for Cl4 with 1.9675 electrons
__made from a p3 hybrid
28. A lone pair orbital for Cl4 with 1.9070 electrons
__made from a p-pi orbital ( 99.95% p)
114. A antibonding orbital for C1-Cl2 with 0.1013 electrons
__has 51.61% C 1 character in a sp2.54 hybrid
__has 48.39% Cl 2 character in a s0.56 p3 hybrid
116. A antibonding orbital for C1-S3 with 0.1815 electrons
__has 56.86% C 1 character in a p-pi orbital ( 99.76% p 0.24% d)
__has 43.14% S 3 character in a p-pi orbital ( 99.32% p 0.68% d)
117. A antibonding orbital for C1-Cl4 with 0.1015 electrons
__has 51.62% C 1 character in a sp2.54 hybrid
__has 48.38% Cl 4 character in a s0.56 p3 hybrid
-With core pairs on: C 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 S 3 S 3 S 3 S 3 S 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 lone pair donor orbital, 21, for Cl2 with
the antibonding acceptor orbital, 115, for C1-S3 is 20.6 kJ/mol.
The interaction of the second lone pair donor orbital, 22, for Cl2 with
the antibonding acceptor orbital, 117, for C1-Cl4 is 44.1 kJ/mol.
The interaction of the third lone pair donor orbital, 23, for Cl2 with
the second antibonding acceptor orbital, 116, for C1-S3 is 134. kJ/mol.
The interaction of lone pair donor orbital, 24, for S3 with
the antibonding acceptor orbital, 114, for C1-Cl2 is 25.1 kJ/mol.
The interaction of lone pair donor orbital, 24, for S3 with
the antibonding acceptor orbital, 117, for C1-Cl4 is 25.1 kJ/mol.
The interaction of the second lone pair donor orbital, 25, for S3 with
the antibonding acceptor orbital, 114, for C1-Cl2 is 112. kJ/mol.
The interaction of the second lone pair donor orbital, 25, for S3 with
the antibonding acceptor orbital, 117, for C1-Cl4 is 112. kJ/mol.
The interaction of lone pair donor orbital, 26, for Cl4 with
the antibonding acceptor orbital, 115, for C1-S3 is 20.6 kJ/mol.
The interaction of the second lone pair donor orbital, 27, for Cl4 with
the antibonding acceptor orbital, 114, for C1-Cl2 is 44.0 kJ/mol.
The interaction of the third lone pair donor orbital, 28, for Cl4 with
the second antibonding acceptor orbital, 116, for C1-S3 is 134. 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.
32 ----- 1.413
31 ----- -0.546
30 ----- -2.241
29 ----- -4.010
28 -^-v- -6.489
27 -^-v- -7.695
26 -^-v- -8.293
25 -^-v- -8.720
24 -^-v- -8.933
23 -^-v- -10.89
22 -^-v- -11.30
21 -^-v- -12.41
20 -^-v- -14.64
19 -^-v- -19.68
18 -^-v- -21.49
17 -^-v- -23.64
16 -^-v- -155.3
15 -^-v- -155.6
14 -^-v- -155.7
13 -^-v- -191.3 12 -^-v- -191.3
11 -^-v- -191.4 10 -^-v- -191.4
9 -^-v- -191.8 8 -^-v- -191.8
7 -^-v- -208.4
6 -^-v- -249.8 5 -^-v- -249.8
4 -^-v- -271.4
3 -^-v- -2387.
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 = -1356.8150948286 Hartrees
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