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-O2 with 1.8422 electrons
__has 22.03% O 1 character in a sp2.37 hybrid
__has 77.97% O 2 character in a sp0.28 d0.17 hybrid
2. A bonding orbital for O2-S3 with 1.9997 electrons
__has 11.88% O 2 character in a p0.09 d2 hybrid
__has 88.12% S 3 character in a p5.29 d2 hybrid
3. A bonding orbital for O2-S3 with 1.9884 electrons
__has 10.89% O 2 character in a s0.58 p3 d7.87 hybrid
__has 89.11% S 3 character in a s0.40 p3 d1.08 hybrid
4. A bonding orbital for O2-S3 with 1.9760 electrons
__has 33.17% O 2 character in a sp2.81 d19.9 hybrid
__has 66.83% S 3 character in a sp2.28 d2.74 hybrid
16. A lone pair orbital for O2 with 1.9999 electrons
__made from a p-pi orbital ( 99.83% p 0.17% d)
17. A lone pair orbital for O2 with 1.9999 electrons
__made from a s0.55 p3 hybrid
18. A lone pair orbital for O2 with 1.9999 electrons
__made from a s0.56 p3 hybrid
19. A lone pair orbital for O2 with 1.9986 electrons
__made from a sp0.48 hybrid
20. A lone pair orbital for O2 with 1.9779 electrons
__made from a s0.99 p3 d0.15 hybrid
21. A lone pair orbital for O2 with 1.9683 electrons
__made from a p-pi orbital ( 98.60% p 1.40% d)
22. A lone pair orbital for O2 with 1.9286 electrons
__made from a s0.10 p3 d0.44 hybrid
23. A lone pair orbital for S3 with 1.9970 electrons
__made from a sp0.50 hybrid
-With core pairs on: O 1 O 2 S 3 S 3 S 3 S 3 S 3 O 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 bonding donor orbital, 1, for O1-O2 with
the second antibonding acceptor orbital, 102, for O2-S3 is 45.3 kJ/mol.
The interaction of the second bonding donor orbital, 3, for O2-S3 with
the third antibonding acceptor orbital, 103, for O2-S3 is 23.5 kJ/mol.
The interaction of the third bonding donor orbital, 4, for O2-S3 with
the second antibonding acceptor orbital, 102, for O2-S3 is 35.1 kJ/mol.
The interaction of 5th lone pair donor orbital, 20, for O2 with
the second lone pair acceptor orbital, 14, for O1 is 34.5 kJ/mol.
The interaction of 6th lone pair donor orbital, 21, for O2 with
the lone pair acceptor orbital, 13, for O1 is 179. kJ/mol.
The interaction of 7th lone pair donor orbital, 22, for O2 with
the second lone pair acceptor orbital, 14, for O1 is 39.5 kJ/mol.
The interaction of 7th lone pair donor orbital, 22, for O2 with
the antibonding acceptor orbital, 100, for O1-O2 is 40.0 kJ/mol.
The interaction of bonding donor orbital, 1, for O1-O2 with
the lone pair acceptor orbital, 24, for O4 is 208. kJ/mol.
The interaction of bonding donor orbital, 1, for O1-O2 with
the third lone pair acceptor orbital, 26, for O4 is 4.26 kJ/mol.
The interaction of bonding donor orbital, 1, for O1-O2 with
the 4th lone pair acceptor orbital, 27, for O4 is 13.1 kJ/mol.
The interaction of the second bonding donor orbital, 3, for O2-S3 with
the lone pair acceptor orbital, 24, for O4 is 14.6 kJ/mol.
The interaction of the second bonding donor orbital, 3, for O2-S3 with
the third lone pair acceptor orbital, 26, for O4 is 10.2 kJ/mol.
The interaction of the third bonding donor orbital, 4, for O2-S3 with
the lone pair acceptor orbital, 24, for O4 is 60.4 kJ/mol.
The interaction of 5th lone pair donor orbital, 20, for O2 with
the lone pair acceptor orbital, 24, for O4 is 16.1 kJ/mol.
The interaction of 5th lone pair donor orbital, 20, for O2 with
the third lone pair acceptor orbital, 26, for O4 is 3.55 kJ/mol.
The interaction of 5th lone pair donor orbital, 20, for O2 with
the 4th lone pair acceptor orbital, 27, for O4 is 3.38 kJ/mol.
The interaction of 6th lone pair donor orbital, 21, for O2 with
the second lone pair acceptor orbital, 25, for O4 is 64.8 kJ/mol.
The interaction of 7th lone pair donor orbital, 22, for O2 with
the lone pair acceptor orbital, 24, for O4 is 23.3 kJ/mol.
The interaction of 7th lone pair donor orbital, 22, for O2 with
the third lone pair acceptor orbital, 26, for O4 is 14.9 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.
24 ----- 1.235
23 ----- -1.643
22 ----- -3.217
21 ----- -5.707
20 -^-v- -6.873
19 -^-v- -6.884
18 -^-v- -9.708
17 -^-v- -11.04
16 -^-v- -11.27
15 -^-v- -12.72
14 -^-v- -12.76
13 -^-v- -13.74
12 -^-v- -17.17
11 -^-v- -21.68
10 -^-v- -27.59
9 -^-v- -30.66
8 -^-v- -159.0
7 -^-v- -159.1
6 -^-v- -159.3
5 -^-v- -212.0
4 -^-v- -508.6
3 -^-v- -508.7
2 -^-v- -511.4
1 -^-v- -2391.
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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 = -623.8319136686 Hartrees
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