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 O1-S2 with 1.9262 electrons
__has 68.10% O 1 character in a s0.06 p3 hybrid
__has 31.90% S 2 character in a p3 hybrid
2. A bonding orbital for O1-C3 with 1.9960 electrons
__has 71.46% O 1 character in a sp1.60 hybrid
__has 28.54% C 3 character in a s0.88 p3 hybrid
3. A bonding orbital for O1-C3 with 1.9980 electrons
__has 85.95% O 1 character in a p-pi orbital ( 99.83% p 0.17% d)
__has 14.05% C 3 character in a p-pi orbital ( 98.38% p 1.62% d)
4. A bonding orbital for S2-C3 with 1.8119 electrons
__has 62.73% S 2 character in a s0.40 p3 hybrid
__has 37.27% C 3 character in a s0.20 p3 hybrid
12. A lone pair orbital for O1 with 1.9836 electrons
__made from a sp0.66 hybrid
13. A lone pair orbital for S2 with 1.9977 electrons
__made from a sp0.12 hybrid
14. A lone pair orbital for S2 with 1.9390 electrons
__made from a p-pi orbital ( 99.95% p)
15. A lone pair orbital for C3 with 1.9339 electrons
__made from a sp0.37 hybrid
76. A antibonding orbital for O1-S2 with 0.2422 electrons
__has 31.90% O 1 character in a s0.06 p3 hybrid
__has 68.10% S 2 character in a p3 hybrid
-With core pairs on: O 1 S 2 S 2 S 2 S 2 S 2 C 3 -
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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 O1-S2 with
the antibonding acceptor orbital, 76, for O1-S2 is 21.2 kJ/mol.
The interaction of bonding donor orbital, 1, for O1-S2 with
the antibonding acceptor orbital, 79, for S2-C3 is 163. kJ/mol.
The interaction of bonding donor orbital, 4, for S2-C3 with
the antibonding acceptor orbital, 76, for O1-S2 is 283. kJ/mol.
The interaction of the second lone pair donor orbital, 14, for S2 with
the second antibonding acceptor orbital, 78, for O1-C3 is 76.5 kJ/mol.
The interaction of lone pair donor orbital, 15, for C3 with
the antibonding acceptor orbital, 76, for O1-S2 is 37.4 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.
19 ----- 3.017
18 ----- -1.095
17 ----- -3.394
16 ----- -5.078
15 -^-v- -6.802
14 -^-v- -7.085
13 -^-v- -10.32
12 -^-v- -12.30
11 -^-v- -12.52
10 -^-v- -15.05
9 -^-v- -18.64
8 -^-v- -29.55
7 -^-v- -156.3
6 -^-v- -156.5
5 -^-v- -157.0
4 -^-v- -209.5
3 -^-v- -270.4
2 -^-v- -510.3
1 -^-v- -2388.
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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 = -511.4808979385 Hartrees
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