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 1.9972 electrons
__has 29.11% C 1 character in a s0.74 p3 hybrid
__has 70.89% O 2 character in a sp2.47 hybrid
2. A bonding orbital for C1-H3 with 1.9951 electrons
__has 60.03% C 1 character in a sp2.72 hybrid
__has 39.97% H 3 character in a s orbital
3. A bonding orbital for C1-H4 with 1.9967 electrons
__has 59.49% C 1 character in a sp2.67 hybrid
__has 40.51% H 4 character in a s orbital
4. A bonding orbital for C1-H5 with 1.9934 electrons
__has 58.42% C 1 character in a sp2.77 hybrid
__has 41.58% H 5 character in a s orbital
5. A bonding orbital for O2-H6 with 1.9938 electrons
__has 75.75% O 2 character in a s0.77 p3 hybrid
__has 24.25% H 6 character in a s orbital
6. A bonding orbital for O2-O7 with 1.9923 electrons
__has 76.14% O 2 character in a s0.74 p3 hybrid
__has 23.86% O 7 character in a s0.11 p3 hybrid
10. A lone pair orbital for O2 with 1.9881 electrons
__made from a sp2.23 hybrid
11. A lone pair orbital for O7 with 1.9976 electrons
__made from a sp0.29 hybrid
12. A lone pair orbital for O7 with 1.9956 electrons
__made from a s0.24 p3 hybrid
13. A lone pair orbital for O7 with 1.9903 electrons
__made from a s0.42 p3 hybrid
-With core pairs on: C 1 O 2 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.
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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.
17 ----- 1.956
16 ----- 0.779
15 ----- -0.546
14 ----- -1.696
13 -^-v- -4.550
12 -^-v- -4.860
11 -^-v- -9.553
10 -^-v- -10.47
9 -^-v- -12.28
8 -^-v- -12.37
7 -^-v- -14.54
6 -^-v- -18.28
5 -^-v- -20.53
4 -^-v- -28.70
3 -^-v- -268.6
2 -^-v- -505.2
1 -^-v- -510.4
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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 = -190.8646710547 Hartrees
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