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.
Hybridization in the Best Lewis Structure
1. A bonding orbital for C1-O2 with 1.9982 electrons
__has 33.65% C 1 character in a s0.95 p3 hybrid
__has 66.35% O 2 character in a sp2.53 hybrid
2. A bonding orbital for C1-H3 with 1.9971 electrons
__has 57.47% C 1 character in a sp2.91 hybrid
__has 42.53% H 3 character in a s orbital
3. A bonding orbital for C1-H4 with 1.9971 electrons
__has 57.49% C 1 character in a sp2.90 hybrid
__has 42.51% H 4 character in a s orbital
4. A bonding orbital for C1-H5 with 1.9945 electrons
__has 58.47% C 1 character in a sp2.95 hybrid
__has 41.53% H 5 character in a s orbital
5. A bonding orbital for O2-H6 with 1.9914 electrons
__has 72.98% O 2 character in a s0.78 p3 hybrid
__has 27.02% H 6 character in a s orbital
8. A lone pair orbital for O2 with 1.9875 electrons
__made from a sp0.95 hybrid
9. A lone pair orbital for O2 with 1.9704 electrons
__made from a p-pi orbital ( 99.95% p)
-With core pairs on: C 1 O 2 -
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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 the second lone pair donor orbital, 9, for O2 with
the antibonding acceptor orbital, 69, for C1-H3 is 33.0 kJ/mol.
The interaction of the second lone pair donor orbital, 9, for O2 with
the antibonding acceptor orbital, 70, for C1-H4 is 34.4 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.
13------ 3.703
12------ 3.019
11------ 2.014
10------ 0.579
9--^v-- -6.260
8--^v-- -7.935
7--^v-- -10.32
6--^v-- -10.59
5--^v-- -12.45
4--^v-- -16.70
3--^v-- -25.07
2--^v-- -267.3
1--^v-- -506.3
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