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-H3 with 1.9972 electrons
__has 57.56% S 1 character in a s0.50 p3 hybrid
__has 42.44% H 3 character in a s orbital
2. A bonding orbital for S1-H4 with 1.9972 electrons
__has 57.68% S 1 character in a s0.50 p3 hybrid
__has 42.32% H 4 character in a s orbital
3. A bonding orbital for S2-O5 with 1.9720 electrons
__has 36.60% S 2 character in a sp2.00 d0.11 hybrid
__has 63.40% O 5 character in a s0.74 p3 hybrid
4. A bonding orbital for S2-O5 with 1.9049 electrons
__has 12.49% S 2 character in a s0.07 p3 d2.73 hybrid
__has 87.51% O 5 character in a p3 hybrid
5. A bonding orbital for S2-O6 with 1.9577 electrons
__has 35.25% S 2 character in a sp2.06 d0.21 hybrid
__has 64.75% O 6 character in a s0.72 p3 hybrid
6. A bonding orbital for S2-O6 with 1.9010 electrons
__has 12.67% S 2 character in a s0.18 p3 d2.80 hybrid
__has 87.33% O 6 character in a p3 hybrid
7. A bonding orbital for S2-O7 with 1.9821 electrons
__has 37.01% S 2 character in a sp1.97 d0.05 hybrid
__has 62.99% O 7 character in a s0.74 p3 hybrid
21. A lone pair orbital for S1 with 1.9991 electrons
__made from a sp0.57 hybrid
22. A lone pair orbital for S1 with 1.9120 electrons
__made from a s0.25 p3 hybrid
23. A lone pair orbital for O5 with 1.9787 electrons
__made from a sp0.24 hybrid
24. A lone pair orbital for O5 with 1.8801 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)
25. A lone pair orbital for O6 with 1.9787 electrons
__made from a sp0.24 hybrid
26. A lone pair orbital for O6 with 1.8820 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)
27. A lone pair orbital for O7 with 1.9787 electrons
__made from a sp0.24 hybrid
28. A lone pair orbital for O7 with 1.8808 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)
29. A lone pair orbital for O7 with 1.7007 electrons
__made from a p3 hybrid
142. A antibonding orbital for S2-O5 with 0.1203 electrons
__has 63.40% S 2 character in a sp2.00 d0.11 hybrid
__has 36.60% O 5 character in a s0.74 p3 hybrid
143. A antibonding orbital for S2-O5 with 0.2533 electrons
__has 87.51% S 2 character in a s0.07 p3 d2.73 hybrid
__has 12.49% O 5 character in a p3 hybrid
144. A antibonding orbital for S2-O6 with 0.1288 electrons
__has 64.75% S 2 character in a sp2.06 d0.21 hybrid
__has 35.25% O 6 character in a s0.72 p3 hybrid
145. A antibonding orbital for S2-O6 with 0.2554 electrons
__has 87.33% S 2 character in a s0.18 p3 d2.80 hybrid
__has 12.67% O 6 character in a p3 hybrid
146. A antibonding orbital for S2-O7 with 0.1316 electrons
__has 62.99% S 2 character in a sp1.97 d0.05 hybrid
__has 37.01% O 7 character in a s0.74 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 O 5 O 6 O 7 -
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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, 22, for S1 with
the second antibonding acceptor orbital, 143, for S2-O5 is 33.1 kJ/mol.
The interaction of the second lone pair donor orbital, 22, for S1 with
the second antibonding acceptor orbital, 145, for S2-O6 is 37.8 kJ/mol.
The interaction of the second lone pair donor orbital, 22, for S1 with
the antibonding acceptor orbital, 146, for S2-O7 is 2.84 kJ/mol.
The interaction of bonding donor orbital, 3, for S2-O5 with
the second antibonding acceptor orbital, 143, for S2-O5 is 45.8 kJ/mol.
The interaction of bonding donor orbital, 3, for S2-O5 with
the antibonding acceptor orbital, 144, for S2-O6 is 31.0 kJ/mol.
The interaction of bonding donor orbital, 3, for S2-O5 with
the antibonding acceptor orbital, 146, for S2-O7 is 20.1 kJ/mol.
The interaction of the second bonding donor orbital, 4, for S2-O5 with
the antibonding acceptor orbital, 142, for S2-O5 is 23.2 kJ/mol.
The interaction of the second bonding donor orbital, 4, for S2-O5 with
the second antibonding acceptor orbital, 145, for S2-O6 is 274. kJ/mol.
The interaction of bonding donor orbital, 5, for S2-O6 with
the antibonding acceptor orbital, 142, for S2-O5 is 28.7 kJ/mol.
The interaction of bonding donor orbital, 5, for S2-O6 with
the second antibonding acceptor orbital, 143, for S2-O5 is 31.2 kJ/mol.
The interaction of bonding donor orbital, 5, for S2-O6 with
the second antibonding acceptor orbital, 145, for S2-O6 is 103. kJ/mol.
The interaction of the second bonding donor orbital, 6, for S2-O6 with
the second antibonding acceptor orbital, 143, for S2-O5 is 277. kJ/mol.
The interaction of the second bonding donor orbital, 6, for S2-O6 with
the antibonding acceptor orbital, 144, for S2-O6 is 53.8 kJ/mol.
The interaction of bonding donor orbital, 7, for S2-O7 with
the antibonding acceptor orbital, 142, for S2-O5 is 20.3 kJ/mol.
The interaction of bonding donor orbital, 7, for S2-O7 with
the antibonding acceptor orbital, 144, for S2-O6 is 21.4 kJ/mol.
The interaction of the second lone pair donor orbital, 24, for O5 with
the antibonding acceptor orbital, 144, for S2-O6 is 88.1 kJ/mol.
The interaction of the second lone pair donor orbital, 24, for O5 with
the antibonding acceptor orbital, 146, for S2-O7 is 93.3 kJ/mol.
The interaction of the second lone pair donor orbital, 26, for O6 with
the antibonding acceptor orbital, 142, for S2-O5 is 90.3 kJ/mol.
The interaction of the second lone pair donor orbital, 26, for O6 with
the antibonding acceptor orbital, 146, for S2-O7 is 91.9 kJ/mol.
The interaction of the second lone pair donor orbital, 28, for O7 with
the antibonding acceptor orbital, 142, for S2-O5 is 90.7 kJ/mol.
The interaction of the second lone pair donor orbital, 28, for O7 with
the antibonding acceptor orbital, 144, for S2-O6 is 86.7 kJ/mol.
The interaction of the third lone pair donor orbital, 29, for O7 with
the second antibonding acceptor orbital, 143, for S2-O5 is 128. kJ/mol.
The interaction of the third lone pair donor orbital, 29, for O7 with
the second antibonding acceptor orbital, 145, for S2-O6 is 117. kJ/mol.
The interaction of the third lone pair donor orbital, 29, for O7 with
the antibonding acceptor orbital, 146, for S2-O7 is 35.4 kJ/mol.
The interaction of the second antibonding donor orbital, 143, for S2-O5 with
the antibonding acceptor orbital, 144, for S2-O6 is 39.6 kJ/mol.
The interaction of the second antibonding donor orbital, 145, for S2-O6 with
the antibonding acceptor orbital, 146, for S2-O7 is 22.0 kJ/mol.
The interaction of antibonding donor orbital, 146, for S2-O7 with
the antibonding acceptor orbital, 142, for S2-O5 is 369. kJ/mol.
The interaction of antibonding donor orbital, 146, for S2-O7 with
the antibonding acceptor orbital, 144, for S2-O6 is 357. 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.
33 ----- -0.698
32 ----- -1.473
31 ----- -2.509
30 ----- -3.985
29 -^-v- -7.712
28 -^-v- -7.875
27 -^-v- -9.086
26 -^-v- -9.111
25 -^-v- -9.624
24 -^-v- -9.645
23 -^-v- -10.37
22 -^-v- -12.33
21 -^-v- -12.59
20 -^-v- -12.60
19 -^-v- -13.32
18 -^-v- -15.36
17 -^-v- -19.97
16 -^-v- -26.17
15 -^-v- -26.18
14 -^-v- -29.53
13 -^-v- -156.4
12 -^-v- -156.7
11 -^-v- -156.8
10 -^-v- -160.9 9 -^-v- -161.0
8 -^-v- -161.0
7 -^-v- -209.5
6 -^-v- -213.8
5 -^-v- -508.0
4 -^-v- -508.0 3 -^-v- -508.0
2 -^-v- -2388.
1 -^-v- -2393.
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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 = -1023.3695660277 Hartrees
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