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-O2 with 1.9866 electrons
__has 36.36% S 1 character in a sp2.59 d0.06 hybrid
__has 63.64% O 2 character in a s0.82 p3 hybrid
2. A bonding orbital for S1-O3 with 1.9866 electrons
__has 36.36% S 1 character in a sp2.59 d0.06 hybrid
__has 63.64% O 3 character in a s0.82 p3 hybrid
3. A bonding orbital for S1-O4 with 1.9866 electrons
__has 36.38% S 1 character in a sp2.59 d0.06 hybrid
__has 63.62% O 4 character in a s0.82 p3 hybrid
4. A bonding orbital for S1-H5 with 1.9724 electrons
__has 48.70% S 1 character in a s0.72 p3 d0.09 hybrid
__has 51.30% H 5 character in a s orbital
13. A lone pair orbital for O2 with 1.9876 electrons
__made from a sp0.27 hybrid
14. A lone pair orbital for O2 with 1.8860 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)
15. A lone pair orbital for O2 with 1.8749 electrons
__made from a p3 hybrid
16. A lone pair orbital for O3 with 1.9876 electrons
__made from a sp0.27 hybrid
17. A lone pair orbital for O3 with 1.8865 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)
18. A lone pair orbital for O3 with 1.8747 electrons
__made from a p3 hybrid
19. A lone pair orbital for O4 with 1.9876 electrons
__made from a sp0.27 hybrid
20. A lone pair orbital for O4 with 1.8866 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)
21. A lone pair orbital for O4 with 1.8749 electrons
__made from a p3 hybrid
106. A antibonding orbital for S1-O2 with 0.1322 electrons
__has 63.64% S 1 character in a sp2.59 d0.06 hybrid
__has 36.36% O 2 character in a s0.82 p3 hybrid
107. A antibonding orbital for S1-O3 with 0.1321 electrons
__has 63.64% S 1 character in a sp2.59 d0.06 hybrid
__has 36.36% O 3 character in a s0.82 p3 hybrid
108. A antibonding orbital for S1-O4 with 0.1322 electrons
__has 63.62% S 1 character in a sp2.59 d0.06 hybrid
__has 36.38% O 4 character in a s0.82 p3 hybrid
109. A antibonding orbital for S1-H5 with 0.1967 electrons
__has 51.30% S 1 character in a s0.72 p3 d0.09 hybrid
__has 48.70% H 5 character in a s orbital
-With core pairs on: S 1 S 1 S 1 S 1 S 1 O 2 O 3 O 4 -
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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, 4, for S1-H5 with
the antibonding acceptor orbital, 106, for S1-O2 is 23.0 kJ/mol.
The interaction of bonding donor orbital, 4, for S1-H5 with
the antibonding acceptor orbital, 107, for S1-O3 is 22.9 kJ/mol.
The interaction of bonding donor orbital, 4, for S1-H5 with
the antibonding acceptor orbital, 108, for S1-O4 is 22.9 kJ/mol.
The interaction of the second lone pair donor orbital, 14, for O2 with
the antibonding acceptor orbital, 107, for S1-O3 is 84.0 kJ/mol.
The interaction of the second lone pair donor orbital, 14, for O2 with
the antibonding acceptor orbital, 108, for S1-O4 is 83.7 kJ/mol.
The interaction of the third lone pair donor orbital, 15, for O2 with
the antibonding acceptor orbital, 107, for S1-O3 is 23.8 kJ/mol.
The interaction of the third lone pair donor orbital, 15, for O2 with
the antibonding acceptor orbital, 108, for S1-O4 is 24.2 kJ/mol.
The interaction of the third lone pair donor orbital, 15, for O2 with
the antibonding acceptor orbital, 109, for S1-H5 is 110. kJ/mol.
The interaction of the second lone pair donor orbital, 17, for O3 with
the antibonding acceptor orbital, 106, for S1-O2 is 82.7 kJ/mol.
The interaction of the second lone pair donor orbital, 17, for O3 with
the antibonding acceptor orbital, 108, for S1-O4 is 84.6 kJ/mol.
The interaction of the third lone pair donor orbital, 18, for O3 with
the antibonding acceptor orbital, 106, for S1-O2 is 25.0 kJ/mol.
The interaction of the third lone pair donor orbital, 18, for O3 with
the antibonding acceptor orbital, 108, for S1-O4 is 23.0 kJ/mol.
The interaction of the third lone pair donor orbital, 18, for O3 with
the antibonding acceptor orbital, 109, for S1-H5 is 110. kJ/mol.
The interaction of the second lone pair donor orbital, 20, for O4 with
the antibonding acceptor orbital, 106, for S1-O2 is 82.4 kJ/mol.
The interaction of the second lone pair donor orbital, 20, for O4 with
the antibonding acceptor orbital, 107, for S1-O3 is 84.6 kJ/mol.
The interaction of the third lone pair donor orbital, 21, for O4 with
the antibonding acceptor orbital, 106, for S1-O2 is 25.2 kJ/mol.
The interaction of the third lone pair donor orbital, 21, for O4 with
the antibonding acceptor orbital, 107, for S1-O3 is 22.8 kJ/mol.
The interaction of the third lone pair donor orbital, 21, for O4 with
the antibonding acceptor orbital, 109, for S1-H5 is 110. 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.
25 ----- 6.982 24 ----- 6.956
23 ----- 6.156
22 ----- 5.287
21 -^-v- -0.804
20 -^-v- -1.883
19 -^-v- -1.988 18 -^-v- -1.996
17 -^-v- -2.743 16 -^-v- -2.745
15 -^-v- -5.804 14 -^-v- -5.809
13 -^-v- -7.210
12 -^-v- -10.29
11 -^-v- -18.72 10 -^-v- -18.73
9 -^-v- -22.23
8 -^-v- -154.2
7 -^-v- -154.2
6 -^-v- -154.2
5 -^-v- -207.0
4 -^-v- -500.6 3 -^-v- -500.6
2 -^-v- -500.6
1 -^-v- -2387.
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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 = -624.6282948094 Hartrees
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Chapt. 21 for a discussion.
The "hydrosulfate ion" is an equilibrium mixture between
HSO3- and OSHO2-. In the latter ion
the H is bonded to the S atom, in a similar fashion to the hydrophosphite ion.
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