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.
The Lewis structure is built for the up and down electrons,
separately. Note that the up and down structures can be very
different.
Hybridization in the Best Lewis Structure
Down Electrons
1. A bonding orbital for S1-O2 with 0.9949 electrons
__has 33.60% S 1 character in a s0.75 p3 d0.08 hybrid
__has 66.40% O 2 character in a s0.75 p3 hybrid
2. A bonding orbital for S1-O3 with 0.9949 electrons
__has 33.60% S 1 character in a s0.75 p3 d0.08 hybrid
__has 66.40% O 3 character in a s0.75 p3 hybrid
3. A bonding orbital for S1-O4 with 0.9949 electrons
__has 33.61% S 1 character in a s0.75 p3 d0.08 hybrid
__has 66.39% O 4 character in a s0.75 p3 hybrid
12. A lone pair orbital for S1 with 0.9949 electrons
__made from a sp1.19 hybrid
13. A lone pair orbital for O2 with 0.9969 electrons
__made from a sp0.33 hybrid
14. A lone pair orbital for O2 with 0.9671 electrons
__made from a s0.16 p3 hybrid
15. A lone pair orbital for O2 with 0.9517 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)
16. A lone pair orbital for O3 with 0.9969 electrons
__made from a sp0.33 hybrid
17. A lone pair orbital for O3 with 0.9671 electrons
__made from a s0.16 p3 hybrid
18. A lone pair orbital for O3 with 0.9518 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)
19. A lone pair orbital for O4 with 0.9969 electrons
__made from a sp0.33 hybrid
20. A lone pair orbital for O4 with 0.9672 electrons
__made from a s0.16 p3 hybrid
21. A lone pair orbital for O4 with 0.9518 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)
-With core pairs on: S 1 S 1 S 1 S 1 S 1 O 2 O 3 O 4 -
Up Electrons
1. A bonding orbital for S1-O2 with 0.9381 electrons
__has 18.59% S 1 character in a s0.73 p3 d2.02 hybrid
__has 81.41% O 2 character in a s0.54 p3 hybrid
2. A bonding orbital for S1-O2 with 0.9162 electrons
__has 29.18% S 1 character in a sp2.61 d1.21 hybrid
__has 70.82% O 2 character in a s0.11 p3 hybrid
3. A bonding orbital for S1-O3 with 0.9381 electrons
__has 18.58% S 1 character in a s0.73 p3 d2.02 hybrid
__has 81.42% O 3 character in a s0.54 p3 hybrid
4. A bonding orbital for S1-O3 with 0.9164 electrons
__has 29.20% S 1 character in a sp2.61 d1.21 hybrid
__has 70.80% O 3 character in a s0.11 p3 hybrid
5. A bonding orbital for S1-O4 with 0.9381 electrons
__has 18.55% S 1 character in a s0.72 p3 d2.02 hybrid
__has 81.45% O 4 character in a s0.54 p3 hybrid
6. A bonding orbital for S1-O4 with 0.9163 electrons
__has 29.24% S 1 character in a sp2.60 d1.21 hybrid
__has 70.76% O 4 character in a s0.11 p3 hybrid
15. A lone pair orbital for O2 with 0.9930 electrons
__made from a sp0.23 hybrid
16. A lone pair orbital for O2 with 0.9534 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)
17. A lone pair orbital for O3 with 0.9930 electrons
__made from a sp0.23 hybrid
18. A lone pair orbital for O3 with 0.9535 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)
19. A lone pair orbital for O4 with 0.9930 electrons
__made from a sp0.23 hybrid
20. A lone pair orbital for O4 with 0.9535 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)
-With core pairs on: S 1 S 1 S 1 S 1 S 1 O 2 O 3 O 4 -
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 bonding donor orbital, 1, for S1-O2 with
the second antibonding acceptor orbital, 99, for S1-O2 is 148. kJ/mol.
The interaction of bonding donor orbital, 1, for S1-O2 with
the antibonding acceptor orbital, 100, for S1-O3 is 48.7 kJ/mol.
The interaction of bonding donor orbital, 1, for S1-O2 with
the antibonding acceptor orbital, 102, for S1-O4 is 48.7 kJ/mol.
The interaction of the second bonding donor orbital, 2, for S1-O2 with
the antibonding acceptor orbital, 98, for S1-O2 is 226. kJ/mol.
The interaction of the second bonding donor orbital, 2, for S1-O2 with
the second antibonding acceptor orbital, 101, for S1-O3 is 47.9 kJ/mol.
The interaction of the second bonding donor orbital, 2, for S1-O2 with
the second antibonding acceptor orbital, 103, for S1-O4 is 47.8 kJ/mol.
The interaction of bonding donor orbital, 3, for S1-O3 with
the antibonding acceptor orbital, 98, for S1-O2 is 48.6 kJ/mol.
The interaction of bonding donor orbital, 3, for S1-O3 with
the second antibonding acceptor orbital, 101, for S1-O3 is 147. kJ/mol.
The interaction of bonding donor orbital, 3, for S1-O3 with
the antibonding acceptor orbital, 102, for S1-O4 is 48.7 kJ/mol.
The interaction of the second bonding donor orbital, 4, for S1-O3 with
the second antibonding acceptor orbital, 99, for S1-O2 is 47.9 kJ/mol.
The interaction of the second bonding donor orbital, 4, for S1-O3 with
the antibonding acceptor orbital, 100, for S1-O3 is 226. kJ/mol.
The interaction of the second bonding donor orbital, 4, for S1-O3 with
the second antibonding acceptor orbital, 103, for S1-O4 is 47.8 kJ/mol.
The interaction of bonding donor orbital, 5, for S1-O4 with
the antibonding acceptor orbital, 98, for S1-O2 is 48.6 kJ/mol.
The interaction of bonding donor orbital, 5, for S1-O4 with
the antibonding acceptor orbital, 100, for S1-O3 is 48.7 kJ/mol.
The interaction of bonding donor orbital, 5, for S1-O4 with
the second antibonding acceptor orbital, 103, for S1-O4 is 147. kJ/mol.
The interaction of the second bonding donor orbital, 6, for S1-O4 with
the second antibonding acceptor orbital, 99, for S1-O2 is 48.0 kJ/mol.
The interaction of the second bonding donor orbital, 6, for S1-O4 with
the second antibonding acceptor orbital, 101, for S1-O3 is 48.0 kJ/mol.
The interaction of the second bonding donor orbital, 6, for S1-O4 with
the antibonding acceptor orbital, 102, for S1-O4 is 226. 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.
Only the spin up electron orbital energies are given.
25 ----- 10.54
24 ----- 6.838 23 ----- 6.826
22 ----- 5.840
21 -^--- 0.005
20 -^-v- -1.063
19 -^-v- -2.164 18 -^-v- -2.166
17 -^-v- -2.903 16 -^-v- -2.907
15 -^-v- -5.958 14 -^-v- -5.967
13 -^-v- -6.048
12 -^-v- -9.354
11 -^-v- -18.71
10 -^-v- -18.72
9 -^-v- -21.88
8 -^-v- -153.4
7 -^-v- -153.6 6 -^-v- -153.6
5 -^-v- -206.3
4 -^-v- -501.0 3 -^-v- -501.0 2 -^-v- -501.0
1 -^-v- -2386.
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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 = -624.0162799647 Hartrees
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