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-S2 with 1.9774 electrons
__has 56.19% C 1 character in a s0.78 p3 hybrid
__has 43.81% S 2 character in a s0.79 p3 d0.07 hybrid
2. A bonding orbital for C1-H3 with 1.9952 electrons
__has 59.81% C 1 character in a sp2.77 hybrid
__has 40.19% H 3 character in a s orbital
3. A bonding orbital for C1-H4 with 1.9952 electrons
__has 59.82% C 1 character in a sp2.77 hybrid
__has 40.18% H 4 character in a s orbital
4. A bonding orbital for C1-H5 with 1.9952 electrons
__has 59.83% C 1 character in a sp2.77 hybrid
__has 40.17% H 5 character in a s orbital
5. A bonding orbital for S2-O6 with 1.9867 electrons
__has 36.42% S 2 character in a sp2.69 d0.06 hybrid
__has 63.58% O 6 character in a s0.80 p3 hybrid
6. A bonding orbital for S2-O7 with 1.9867 electrons
__has 36.47% S 2 character in a sp2.69 d0.06 hybrid
__has 63.53% O 7 character in a s0.80 p3 hybrid
7. A bonding orbital for S2-O8 with 1.9867 electrons
__has 36.47% S 2 character in a sp2.69 d0.06 hybrid
__has 63.53% O 8 character in a s0.80 p3 hybrid
17. A lone pair orbital for O6 with 1.9857 electrons
__made from a sp0.26 hybrid
18. A lone pair orbital for O6 with 1.8882 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)
19. A lone pair orbital for O6 with 1.8795 electrons
__made from a p3 hybrid
20. A lone pair orbital for O7 with 1.9858 electrons
__made from a sp0.26 hybrid
21. A lone pair orbital for O7 with 1.8884 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)
22. A lone pair orbital for O7 with 1.8795 electrons
__made from a p3 hybrid
23. A lone pair orbital for O8 with 1.9858 electrons
__made from a sp0.26 hybrid
24. A lone pair orbital for O8 with 1.8888 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)
25. A lone pair orbital for O8 with 1.8795 electrons
__made from a p3 hybrid
139. A antibonding orbital for C1-S2 with 0.1840 electrons
__has 43.81% C 1 character in a s0.78 p3 hybrid
__has 56.19% S 2 character in a s0.79 p3 d0.07 hybrid
143. A antibonding orbital for S2-O6 with 0.1303 electrons
__has 63.58% S 2 character in a sp2.69 d0.06 hybrid
__has 36.42% O 6 character in a s0.80 p3 hybrid
144. A antibonding orbital for S2-O7 with 0.1305 electrons
__has 63.53% S 2 character in a sp2.69 d0.06 hybrid
__has 36.47% O 7 character in a s0.80 p3 hybrid
145. A antibonding orbital for S2-O8 with 0.1304 electrons
__has 63.53% S 2 character in a sp2.69 d0.06 hybrid
__has 36.47% O 8 character in a s0.80 p3 hybrid
-With core pairs on: C 1 S 2 S 2 S 2 S 2 S 2 O 6 O 7 O 8 -
Top of page.
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, 18, for O6 with
the antibonding acceptor orbital, 144, for S2-O7 is 83.7 kJ/mol.
The interaction of the second lone pair donor orbital, 18, for O6 with
the antibonding acceptor orbital, 145, for S2-O8 is 82.9 kJ/mol.
The interaction of the third lone pair donor orbital, 19, for O6 with
the antibonding acceptor orbital, 139, for C1-S2 is 104. kJ/mol.
The interaction of the third lone pair donor orbital, 19, for O6 with
the antibonding acceptor orbital, 144, for S2-O7 is 23.4 kJ/mol.
The interaction of the third lone pair donor orbital, 19, for O6 with
the antibonding acceptor orbital, 145, for S2-O8 is 24.0 kJ/mol.
The interaction of the second lone pair donor orbital, 21, for O7 with
the antibonding acceptor orbital, 143, for S2-O6 is 80.8 kJ/mol.
The interaction of the second lone pair donor orbital, 21, for O7 with
the antibonding acceptor orbital, 145, for S2-O8 is 85.1 kJ/mol.
The interaction of the third lone pair donor orbital, 22, for O7 with
the antibonding acceptor orbital, 139, for C1-S2 is 104. kJ/mol.
The interaction of the third lone pair donor orbital, 22, for O7 with
the antibonding acceptor orbital, 143, for S2-O6 is 25.9 kJ/mol.
The interaction of the third lone pair donor orbital, 22, for O7 with
the antibonding acceptor orbital, 145, for S2-O8 is 21.5 kJ/mol.
The interaction of the second lone pair donor orbital, 24, for O8 with
the antibonding acceptor orbital, 143, for S2-O6 is 84.0 kJ/mol.
The interaction of the second lone pair donor orbital, 24, for O8 with
the antibonding acceptor orbital, 144, for S2-O7 is 81.7 kJ/mol.
The interaction of the third lone pair donor orbital, 25, for O8 with
the antibonding acceptor orbital, 139, for C1-S2 is 104. kJ/mol.
The interaction of the third lone pair donor orbital, 25, for O8 with
the antibonding acceptor orbital, 143, for S2-O6 is 22.5 kJ/mol.
The interaction of the third lone pair donor orbital, 25, for O8 with
the antibonding acceptor orbital, 144, for S2-O7 is 24.8 kJ/mol.
Top of page.
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 ----- 7.010
28 ----- 6.440
27 ----- 5.824
26 ----- 5.011
25 -^-v- -0.745
24 -^-v- -1.776 23 -^-v- -1.780
22 -^-v- -1.882
21 -^-v- -2.701 20 -^-v- -2.702
19 -^-v- -5.437 18 -^-v- -5.439
17 -^-v- -6.510 16 -^-v- -6.514
15 -^-v- -6.739
14 -^-v- -9.193
13 -^-v- -13.67
12 -^-v- -18.65 11 -^-v- -18.66
10 -^-v- -22.20
9 -^-v- -154.2 8 -^-v- -154.2
7 -^-v- -154.2
6 -^-v- -207.0
5 -^-v- -262.5
4 -^-v- -500.5 3 -^-v- -500.6 2 -^-v- -500.6
1 -^-v- -2387.
Top of page.
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 = -663.9619881609 Hartrees
Top of page.
-> Return to Molecular Structure Page.
-> Return to Chemistry Home Page