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 1.9788 electrons
__has 67.94% O 1 character in a s0.63 p3 hybrid
__has 32.06% S 2 character in a s0.77 p3 d0.11 hybrid
2. A bonding orbital for O1-H7 with 1.9898 electrons
__has 75.76% O 1 character in a s0.97 p3 hybrid
__has 24.24% H 7 character in a s orbital
3. A bonding orbital for S2-O3 with 1.9786 electrons
__has 32.17% S 2 character in a s0.77 p3 d0.11 hybrid
__has 67.83% O 3 character in a s0.61 p3 hybrid
4. A bonding orbital for S2-O5 with 1.9826 electrons
__has 37.34% S 2 character in a sp2.25 d0.05 hybrid
__has 62.66% O 5 character in a s0.82 p3 hybrid
5. A bonding orbital for S2-O6 with 1.9828 electrons
__has 37.24% S 2 character in a sp2.26 d0.05 hybrid
__has 62.76% O 6 character in a s0.83 p3 hybrid
6. A bonding orbital for O3-H4 with 1.9897 electrons
__has 75.77% O 3 character in a s0.96 p3 hybrid
__has 24.23% H 4 character in a s orbital
16. A lone pair orbital for O1 with 1.9837 electrons
__made from a sp0.72 hybrid
17. A lone pair orbital for O1 with 1.9553 electrons
__made from a p3 hybrid
18. A lone pair orbital for O3 with 1.9846 electrons
__made from a sp0.70 hybrid
19. A lone pair orbital for O3 with 1.9554 electrons
__made from a p3 hybrid
20. A lone pair orbital for O5 with 1.9823 electrons
__made from a sp0.27 hybrid
21. A lone pair orbital for O5 with 1.8300 electrons
__made from a p3 hybrid
22. A lone pair orbital for O5 with 1.8272 electrons
__made from a p3 hybrid
23. A lone pair orbital for O6 with 1.9825 electrons
__made from a sp0.27 hybrid
24. A lone pair orbital for O6 with 1.8328 electrons
__made from a p3 hybrid
25. A lone pair orbital for O6 with 1.8279 electrons
__made from a p3 hybrid
134. A antibonding orbital for O1-S2 with 0.2269 electrons
__has 32.06% O 1 character in a s0.63 p3 hybrid
__has 67.94% S 2 character in a s0.77 p3 d0.11 hybrid
136. A antibonding orbital for S2-O3 with 0.2273 electrons
__has 67.83% S 2 character in a s0.77 p3 d0.11 hybrid
__has 32.17% O 3 character in a s0.61 p3 hybrid
137. A antibonding orbital for S2-O5 with 0.1109 electrons
__has 62.66% S 2 character in a sp2.25 d0.05 hybrid
__has 37.34% O 5 character in a s0.82 p3 hybrid
138. A antibonding orbital for S2-O6 with 0.1103 electrons
__has 62.76% S 2 character in a sp2.26 d0.05 hybrid
__has 37.24% O 6 character in a s0.83 p3 hybrid
-With core pairs on: O 1 S 2 S 2 S 2 S 2 S 2 O 3 O 5 O 6 -
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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, 136, for S2-O3 is 22.0 kJ/mol.
The interaction of bonding donor orbital, 3, for S2-O3 with
the antibonding acceptor orbital, 134, for O1-S2 is 22.5 kJ/mol.
The interaction of bonding donor orbital, 4, for S2-O5 with
the antibonding acceptor orbital, 134, for O1-S2 is 24.6 kJ/mol.
The interaction of bonding donor orbital, 5, for S2-O6 with
the antibonding acceptor orbital, 136, for S2-O3 is 24.9 kJ/mol.
The interaction of the second lone pair donor orbital, 17, for O1 with
the antibonding acceptor orbital, 136, for S2-O3 is 50.9 kJ/mol.
The interaction of the second lone pair donor orbital, 19, for O3 with
the antibonding acceptor orbital, 134, for O1-S2 is 51.3 kJ/mol.
The interaction of the second lone pair donor orbital, 21, for O5 with
the antibonding acceptor orbital, 134, for O1-S2 is 83.8 kJ/mol.
The interaction of the second lone pair donor orbital, 21, for O5 with
the antibonding acceptor orbital, 136, for S2-O3 is 27.9 kJ/mol.
The interaction of the second lone pair donor orbital, 21, for O5 with
the antibonding acceptor orbital, 138, for S2-O6 is 120. kJ/mol.
The interaction of the third lone pair donor orbital, 22, for O5 with
the antibonding acceptor orbital, 134, for O1-S2 is 99.0 kJ/mol.
The interaction of the third lone pair donor orbital, 22, for O5 with
the antibonding acceptor orbital, 136, for S2-O3 is 139. kJ/mol.
The interaction of the second lone pair donor orbital, 24, for O6 with
the antibonding acceptor orbital, 134, for O1-S2 is 32.6 kJ/mol.
The interaction of the second lone pair donor orbital, 24, for O6 with
the antibonding acceptor orbital, 136, for S2-O3 is 76.8 kJ/mol.
The interaction of the second lone pair donor orbital, 24, for O6 with
the antibonding acceptor orbital, 137, for S2-O5 is 121. kJ/mol.
The interaction of the third lone pair donor orbital, 25, for O6 with
the antibonding acceptor orbital, 134, for O1-S2 is 132. kJ/mol.
The interaction of the third lone pair donor orbital, 25, for O6 with
the antibonding acceptor orbital, 136, for S2-O3 is 105. 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.
29 ----- 0.352
28 ----- 0.200
27 ----- -0.425
26 ----- -1.810
25 -^-v- -8.330
24 -^-v- -8.536
23 -^-v- -8.657
22 -^-v- -9.609
21 -^-v- -9.723
20 -^-v- -10.23
19 -^-v- -11.35
18 -^-v- -12.11
17 -^-v- -12.92
16 -^-v- -13.54
15 -^-v- -15.84
14 -^-v- -17.72
13 -^-v- -26.31
12 -^-v- -26.55
11 -^-v- -26.96
10 -^-v- -30.14
9 -^-v- -161.6
8 -^-v- -161.7
7 -^-v- -161.7
6 -^-v- -214.5
5 -^-v- -507.6
4 -^-v- -507.7
3 -^-v- -508.8
2 -^-v- -508.8
1 -^-v- -2394.
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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 = -700.4115762535 Hartrees
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