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 1.9385 electrons
__has 51.62% C 1 character in a sp2.47 hybrid
__has 48.38% S 2 character in a s0.76 p3 d0.08 hybrid
2. A bonding orbital for C1-O3 with 1.9984 electrons
__has 34.86% C 1 character in a sp1.40 hybrid
__has 65.14% O 3 character in a sp1.49 hybrid
3. A bonding orbital for C1-O3 with 1.9963 electrons
__has 31.75% C 1 character in a p-pi orbital ( 99.38% p 0.61% d)
__has 68.25% O 3 character in a p-pi orbital ( 99.74% p 0.26% d)
4. A bonding orbital for C1-F4 with 1.9924 electrons
__has 28.63% C 1 character in a sp2.25 hybrid
__has 71.37% F 4 character in a sp2.97 hybrid
5. A bonding orbital for S2-O5 with 1.9818 electrons
__has 37.77% S 2 character in a sp2.11 hybrid
__has 62.23% O 5 character in a s0.82 p3 hybrid
6. A bonding orbital for S2-F6 with 1.9821 electrons
__has 25.91% S 2 character in a s0.66 p3 d0.12 hybrid
__has 74.09% F 6 character in a s0.52 p3 hybrid
7. A bonding orbital for S2-O7 with 1.9819 electrons
__has 37.74% S 2 character in a sp2.10 hybrid
__has 62.26% O 7 character in a s0.82 p3 hybrid
19. A lone pair orbital for O3 with 1.9785 electrons
__made from a sp0.66 hybrid
20. A lone pair orbital for O3 with 1.8176 electrons
__made from a p3 hybrid
21. A lone pair orbital for F4 with 1.9893 electrons
__made from a sp0.33 hybrid
22. A lone pair orbital for F4 with 1.9657 electrons
__made from a p-pi orbital ( 99.97% p)
23. A lone pair orbital for F4 with 1.9233 electrons
__made from a p-pi orbital ( 99.96% p)
24. A lone pair orbital for O5 with 1.9839 electrons
__made from a sp0.27 hybrid
25. A lone pair orbital for O5 with 1.8300 electrons
__made from a p3 hybrid
26. A lone pair orbital for O5 with 1.7890 electrons
__made from a p3 hybrid
27. A lone pair orbital for F6 with 1.9949 electrons
__made from a sp0.17 hybrid
28. A lone pair orbital for F6 with 1.9748 electrons
__made from a p-pi orbital ( 99.97% p)
29. A lone pair orbital for F6 with 1.9701 electrons
__made from a p3 hybrid
30. A lone pair orbital for O7 with 1.9839 electrons
__made from a sp0.27 hybrid
31. A lone pair orbital for O7 with 1.8287 electrons
__made from a p3 hybrid
32. A lone pair orbital for O7 with 1.7886 electrons
__made from a p3 hybrid
169. A antibonding orbital for C1-S2 with 0.2936 electrons
__has 48.38% C 1 character in a sp2.47 hybrid
__has 51.62% S 2 character in a s0.76 p3 d0.08 hybrid
172. A antibonding orbital for C1-F4 with 0.1111 electrons
__has 71.37% C 1 character in a sp2.25 hybrid
__has 28.63% F 4 character in a sp2.97 hybrid
173. A antibonding orbital for S2-O5 with 0.1093 electrons
__has 62.23% S 2 character in a sp2.11 hybrid
__has 37.77% O 5 character in a s0.82 p3 hybrid
174. A antibonding orbital for S2-F6 with 0.2890 electrons
__has 74.09% S 2 character in a s0.66 p3 d0.12 hybrid
__has 25.91% F 6 character in a s0.52 p3 hybrid
175. A antibonding orbital for S2-O7 with 0.1090 electrons
__has 62.26% S 2 character in a sp2.10 hybrid
__has 37.74% O 7 character in a s0.82 p3 hybrid
-With core pairs on: C 1 S 2 S 2 S 2 S 2 S 2 O 3 F 4 O 5 F 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 bonding donor orbital, 1, for C1-S2 with
the antibonding acceptor orbital, 172, for C1-F4 is 41.9 kJ/mol.
The interaction of bonding donor orbital, 1, for C1-S2 with
the antibonding acceptor orbital, 173, for S2-O5 is 26.1 kJ/mol.
The interaction of bonding donor orbital, 1, for C1-S2 with
the antibonding acceptor orbital, 174, for S2-F6 is 50.3 kJ/mol.
The interaction of bonding donor orbital, 1, for C1-S2 with
the antibonding acceptor orbital, 175, for S2-O7 is 25.7 kJ/mol.
The interaction of bonding donor orbital, 5, for S2-O5 with
the antibonding acceptor orbital, 174, for S2-F6 is 29.7 kJ/mol.
The interaction of bonding donor orbital, 7, for S2-O7 with
the antibonding acceptor orbital, 174, for S2-F6 is 29.6 kJ/mol.
The interaction of the second lone pair donor orbital, 20, for O3 with
the antibonding acceptor orbital, 169, for C1-S2 is 209. kJ/mol.
The interaction of the second lone pair donor orbital, 20, for O3 with
the antibonding acceptor orbital, 172, for C1-F4 is 210. kJ/mol.
The interaction of the second lone pair donor orbital, 22, for F4 with
the antibonding acceptor orbital, 169, for C1-S2 is 41.5 kJ/mol.
The interaction of the second lone pair donor orbital, 22, for F4 with
the antibonding acceptor orbital, 170, for C1-O3 is 44.0 kJ/mol.
The interaction of the third lone pair donor orbital, 23, for F4 with
the second antibonding acceptor orbital, 171, for C1-O3 is 158. kJ/mol.
The interaction of the second lone pair donor orbital, 25, for O5 with
the antibonding acceptor orbital, 169, for C1-S2 is 95.9 kJ/mol.
The interaction of the second lone pair donor orbital, 25, for O5 with
the antibonding acceptor orbital, 175, for S2-O7 is 113. kJ/mol.
The interaction of the third lone pair donor orbital, 26, for O5 with
the antibonding acceptor orbital, 169, for C1-S2 is 59.3 kJ/mol.
The interaction of the third lone pair donor orbital, 26, for O5 with
the antibonding acceptor orbital, 174, for S2-F6 is 211. kJ/mol.
The interaction of the second lone pair donor orbital, 28, for F6 with
the antibonding acceptor orbital, 173, for S2-O5 is 23.7 kJ/mol.
The interaction of the second lone pair donor orbital, 28, for F6 with
the antibonding acceptor orbital, 175, for S2-O7 is 23.7 kJ/mol.
The interaction of the third lone pair donor orbital, 29, for F6 with
the antibonding acceptor orbital, 169, for C1-S2 is 27.0 kJ/mol.
The interaction of the second lone pair donor orbital, 31, for O7 with
the antibonding acceptor orbital, 169, for C1-S2 is 101. kJ/mol.
The interaction of the second lone pair donor orbital, 31, for O7 with
the antibonding acceptor orbital, 173, for S2-O5 is 112. kJ/mol.
The interaction of the third lone pair donor orbital, 32, for O7 with
the antibonding acceptor orbital, 169, for C1-S2 is 57.4 kJ/mol.
The interaction of the third lone pair donor orbital, 32, for O7 with
the antibonding acceptor orbital, 174, for S2-F6 is 213. 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.
36 ----- -1.089
35 ----- -2.264
34 ----- -2.984
33 ----- -4.255
32 -^-v- -8.999
31 -^-v- -9.190
30 -^-v- -9.713
29 -^-v- -10.52
28 -^-v- -10.93
27 -^-v- -11.41
26 -^-v- -11.54
25 -^-v- -11.81
24 -^-v- -12.70
23 -^-v- -13.32
22 -^-v- -13.82
21 -^-v- -14.31
20 -^-v- -14.38
19 -^-v- -15.88
18 -^-v- -17.24
17 -^-v- -19.45
16 -^-v- -27.10
15 -^-v- -29.01
14 -^-v- -29.09
13 -^-v- -32.24
12 -^-v- -33.22
11 -^-v- -162.0
10 -^-v- -162.0
9 -^-v- -162.2
8 -^-v- -214.9
7 -^-v- -273.2
6 -^-v- -508.6 5 -^-v- -508.6
4 -^-v- -509.4
3 -^-v- -657.7
2 -^-v- -658.7
1 -^-v- -2395.
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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 = -861.8212006616 Hartrees
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