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-Br2 with 1.9921 electrons
__has 52.30% C 1 character in a s0.88 p3 hybrid
__has 47.70% Br 2 character in a s0.40 p3 hybrid
2. A bonding orbital for C1-Br3 with 1.9921 electrons
__has 52.30% C 1 character in a s0.88 p3 hybrid
__has 47.70% Br 3 character in a s0.40 p3 hybrid
3. A bonding orbital for C1-H4 with 1.9956 electrons
__has 64.86% C 1 character in a sp2.13 hybrid
__has 35.14% H 4 character in a s orbital
4. A bonding orbital for C1-Br5 with 1.9921 electrons
__has 52.32% C 1 character in a s0.88 p3 hybrid
__has 47.68% Br 5 character in a s0.40 p3 hybrid
48. A lone pair orbital for Br2 with 1.9945 electrons
__made from a sp0.28 hybrid
49. A lone pair orbital for Br2 with 1.9753 electrons
__made from a s0.34 p3 hybrid
50. A lone pair orbital for Br2 with 1.9676 electrons
__made from a p-pi orbital ( 99.96% p)
51. A lone pair orbital for Br3 with 1.9945 electrons
__made from a sp0.28 hybrid
52. A lone pair orbital for Br3 with 1.9752 electrons
__made from a s0.34 p3 hybrid
53. A lone pair orbital for Br3 with 1.9676 electrons
__made from a p-pi orbital ( 99.96% p)
54. A lone pair orbital for Br5 with 1.9944 electrons
__made from a sp0.28 hybrid
55. A lone pair orbital for Br5 with 1.9750 electrons
__made from a s0.33 p3 hybrid
56. A lone pair orbital for Br5 with 1.9675 electrons
__made from a p-pi orbital ( 99.97% p)
-With core pairs on: C 1 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 Br 5 -
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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 third lone pair donor orbital, 50, for Br2 with
the antibonding acceptor orbital, 124, for C1-Br3 is 24.4 kJ/mol.
The interaction of the third lone pair donor orbital, 50, for Br2 with
the antibonding acceptor orbital, 126, for C1-Br5 is 23.4 kJ/mol.
The interaction of the third lone pair donor orbital, 53, for Br3 with
the antibonding acceptor orbital, 123, for C1-Br2 is 24.7 kJ/mol.
The interaction of the third lone pair donor orbital, 53, for Br3 with
the antibonding acceptor orbital, 126, for C1-Br5 is 23.3 kJ/mol.
The interaction of the third lone pair donor orbital, 56, for Br5 with
the antibonding acceptor orbital, 123, for C1-Br2 is 24.3 kJ/mol.
The interaction of the third lone pair donor orbital, 56, for Br5 with
the antibonding acceptor orbital, 124, for C1-Br3 is 23.8 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.
60 ----- 1.694
59 ----- -1.814 58 ----- -1.816
57 ----- -3.273
56 -^-v- -6.993
55 -^-v- -7.436 54 -^-v- -7.438
53 -^-v- -7.479
52 -^-v- -8.033 51 -^-v- -8.042
50 -^-v- -11.20 49 -^-v- -11.20
48 -^-v- -11.99
47 -^-v- -16.10
46 -^-v- -19.95 45 -^-v- -19.95
44 -^-v- -22.09
43 -^-v- -68.90 42 -^-v- -68.90 41 -^-v- -68.90 40 -^-v- -68.90 39 -^-v- -68.91 38 -^-v- -68.91
37 -^-v- -69.23 36 -^-v- -69.23 35 -^-v- -69.23 34 -^-v- -69.23 33 -^-v- -69.24 32 -^-v- -69.24
31 -^-v- -69.36 30 -^-v- -69.36 29 -^-v- -69.36
28 -^-v- -172.1 27 -^-v- -172.1 26 -^-v- -172.1 25 -^-v- -172.1 24 -^-v- -172.1 23 -^-v- -172.2
22 -^-v- -172.6 21 -^-v- -172.6 20 -^-v- -172.6
19 -^-v- -229.6 18 -^-v- -229.6 17 -^-v- -229.6
16 -^-v- -271.0
15 -^-v- -1518. 14 -^-v- -1518. 13 -^-v- -1518.
12 -^-v- -1518. 11 -^-v- -1518. 10 -^-v- -1518.
9 -^-v- -1518. 8 -^-v- -1518. 7 -^-v- -1518.
6 -^-v- -1681. 5 -^-v- -1681. 4 -^-v- -1681.
3 -^-v- -13067 2 -^-v- -13067 1 -^-v- -13068
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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 = -7760.6804164299 Hartrees
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