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 1.9895 electrons
__has 25.16% S 1 character in a s0.24 p3 d0.08 hybrid
__has 74.84% O 2 character in a s0.43 p3 hybrid
2. A bonding orbital for S1-O3 with 1.9887 electrons
__has 34.83% S 1 character in a s0.71 p3 d0.07 hybrid
__has 65.17% O 3 character in a s0.77 p3 hybrid
3. A bonding orbital for S1-O4 with 1.9908 electrons
__has 34.62% S 1 character in a s0.73 p3 d0.07 hybrid
__has 65.38% O 4 character in a s0.81 p3 hybrid
4. A bonding orbital for O2-H5 with 1.9969 electrons
__has 72.97% O 2 character in a s0.90 p3 hybrid
__has 27.03% H 5 character in a s orbital
13. A lone pair orbital for S1 with 1.9925 electrons
__made from a sp0.71 hybrid
14. A lone pair orbital for O2 with 1.9950 electrons
__made from a sp0.56 hybrid
15. A lone pair orbital for O2 with 1.9847 electrons
__made from a p3 hybrid
16. A lone pair orbital for O3 with 1.9947 electrons
__made from a sp0.27 hybrid
17. A lone pair orbital for O3 with 1.9163 electrons
__made from a p3 hybrid
18. A lone pair orbital for O3 with 1.8510 electrons
__made from a p3 hybrid
19. A lone pair orbital for O4 with 1.9945 electrons
__made from a sp0.29 hybrid
20. A lone pair orbital for O4 with 1.9131 electrons
__made from a p3 hybrid
21. A lone pair orbital for O4 with 1.8237 electrons
__made from a p3 hybrid
106. A antibonding orbital for S1-O2 with 0.2571 electrons
__has 74.84% S 1 character in a s0.24 p3 d0.08 hybrid
__has 25.16% O 2 character in a s0.43 p3 hybrid
-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 the second lone pair donor orbital, 17, for O3 with
the antibonding acceptor orbital, 108, for S1-O4 is 88.0 kJ/mol.
The interaction of the third lone pair donor orbital, 18, for O3 with
the antibonding acceptor orbital, 106, for S1-O2 is 191. kJ/mol.
The interaction of the second lone pair donor orbital, 20, for O4 with
the antibonding acceptor orbital, 107, for S1-O3 is 87.6 kJ/mol.
The interaction of the third lone pair donor orbital, 21, for O4 with
the antibonding acceptor orbital, 106, for S1-O2 is 212. kJ/mol.
The interaction of the third lone pair donor orbital, 21, for O4 with
the antibonding acceptor orbital, 107, for S1-O3 is 21.1 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.
25 ----- 6.736
24 ----- 6.315
23 ----- 6.242
22 ----- 4.067
21 -^-v- -0.438
20 -^-v- -1.037
19 -^-v- -1.479
18 -^-v- -1.978
17 -^-v- -2.335
16 -^-v- -4.414
15 -^-v- -5.143
14 -^-v- -5.388
13 -^-v- -6.404
12 -^-v- -9.718
11 -^-v- -18.12
10 -^-v- -18.51
9 -^-v- -20.96
8 -^-v- -152.4
7 -^-v- -152.7
6 -^-v- -152.8
5 -^-v- -205.5
4 -^-v- -500.4 3 -^-v- -500.4
2 -^-v- -501.0
1 -^-v- -2385.
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 = -624.6456162981 Hartrees
Top of page.
See F. Albert Cotton, G. W. Wilkinson, Advanced Organic Chemistry
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.
-> Return to Molecular Structure Page.
-> Return to Chemistry Home Page