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 O1-O2 with 1.0000 electrons
__has 50.00% O 1 character in a s0.61 p3 hybrid
__has 50.00% O 2 character in a s0.61 p3 hybrid
4. A lone pair orbital for O1 with 0.9998 electrons
__made from a s orbital
5. A lone pair orbital for O1 with 0.9979 electrons
__made from a p-pi orbital ( 99.98% p)
6. A lone pair orbital for O1 with 0.9979 electrons
__made from a p-pi orbital ( 99.98% p)
7. A lone pair orbital for O2 with 0.9998 electrons
__made from a s orbital
8. A lone pair orbital for O2 with 0.9979 electrons
__made from a p-pi orbital ( 99.98% p)
9. A lone pair orbital for O2 with 0.9979 electrons
__made from a p-pi orbital ( 99.98% p)
-With core pairs on: O 1 O 2 -
Up Electrons
1. A bonding orbital for O1-O2 with 1.0000 electrons
__has 50.00% O 1 character in a s0.87 p3 hybrid
__has 50.00% O 2 character in a s0.87 p3 hybrid
2. A bonding orbital for O1-O2 with 1.0000 electrons
__has 50.00% O 1 character in a p-pi orbital ( 99.74% p)
__has 50.00% O 2 character in a p-pi orbital ( 99.74% p)
3. A bonding orbital for O1-O2 with 1.0000 electrons
__has 50.00% O 1 character in a p-pi orbital ( 99.74% p)
__has 50.00% O 2 character in a p-pi orbital ( 99.74% p)
6. A lone pair orbital for O1 with 0.9991 electrons
__made from a s orbital
7. A lone pair orbital for O2 with 0.9991 electrons
__made from a s orbital
-With core pairs on: O 1 O 2 -
Top of page.
Molecular Orbital Energies
The orbital energies are given in eV, where 1 eV=96.49 kJ/mol.
Only the spin up electron orbital energies are given.
13---- 7.767
12---- 7.633
11---- 7.626
10---- 1.979
9-^-- -7.106 8-^-- -7.107
7-^v- -13.40 6-^v- -13.41
5-^v- -13.65
4-^v- -20.40
3-^v- -32.42
2-^v- -510.8 1-^v- -510.8
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 = -150.3904550959 Hartrees
-> Return to the Introduction