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 Br1-H2 with 1.0000 electrons
__has 66.52% Br 1 character in a s0.40 p3 hybrid
__has 33.48% H 2 character in a s orbital
16. A lone pair orbital for Br1 with 0.9998 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)
17. A lone pair orbital for Br1 with 0.9998 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)
18. A lone pair orbital for Br1 with 0.9997 electrons
__made from a sp0.13 hybrid
-With core pairs on:Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 -
Up Electrons
1. A bonding orbital for Br1-H2 with 1.0000 electrons
__has 62.49% Br 1 character in a s0.48 p3 d0.05 hybrid
__has 37.51% H 2 character in a s orbital
16. A lone pair orbital for Br1 with 0.9998 electrons
__made from a sp0.16 hybrid
17. A lone pair orbital for Br1 with 0.9997 electrons
__made from a p-pi orbital ( 99.95% p)
-With core pairs on:Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 -
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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.
22 ----- -0.618
21 ----- -0.999
20 ----- -1.576
19 ----- -9.326
18 -^--- -16.56
17 -^-v- -17.84
16 -^-v- -20.06
15 -^-v- -29.95
14 -^-v- -79.10
13 -^-v- -79.16
12 -^-v- -79.33
11 -^-v- -79.66
10 -^-v- -79.69
9 -^-v- -182.2
8 -^-v- -182.7
7 -^-v- -182.8
6 -^-v- -239.9
5 -^-v- -1528.
4 -^-v- -1528.
3 -^-v- -1528.
2 -^-v- -1691.
1 -^-v- -13078
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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 = -2574.1603384856 Hartrees
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