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-B2 with 1.0000 electrons
__has 82.22% O 1 character in a sp1.06 hybrid
__has 17.78% B 2 character in a sp2.06 hybrid
2. A bonding orbital for O1-B2 with 1.0000 electrons
__has 77.11% O 1 character in a p-pi orbital ( 99.86% p 0.14% d)
__has 22.89% B 2 character in a p-pi orbital ( 99.37% p 0.63% d)
5. A lone pair orbital for O1 with 0.9958 electrons
__made from a sp0.92 hybrid
6. A lone pair orbital for O1 with 0.9140 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)
7. A lone pair orbital for B2 with 0.9949 electrons
__made from a sp0.44 hybrid
8. A lone pair orbital for B2 with 0.9705 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)
-With core pairs on: O 1 B 2 -
Up Electrons
1. A bonding orbital for O1-B2 with 1.0000 electrons
__has 80.75% O 1 character in a sp1.40 hybrid
__has 19.25% B 2 character in a sp0.66 hybrid
2. A bonding orbital for O1-B2 with 1.0000 electrons
__has 89.68% O 1 character in a p-pi orbital ( 99.88% p 0.12% d)
__has 10.32% B 2 character in a p-pi orbital ( 97.98% p 2.02% d)
5. A lone pair orbital for O1 with 0.9897 electrons
__made from a sp0.70 hybrid
6. A lone pair orbital for O1 with 0.9032 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)
-With core pairs on: O 1 B 2 -
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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.
Only the spin up electron orbital energies are given.
12 ----- 7.601
11 ----- 7.486
10 ----- 6.161
9 ----- 4.219
8 -^--- 4.137
7 -^--- -1.298
6 -^-v- -1.864
5 -^-v- -1.978
4 -^-v- -3.889
3 -^-v- -17.05
2 -^-v- -170.3
1 -^-v- -499.5
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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 = -100.0114330658 Hartrees
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