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 Ga1-Br2 with 1.9665 electrons
__has 22.65% Ga 1 character in a sp1.95 hybrid
__has 77.35% Br 2 character in a s0.71 p3 hybrid
2. A bonding orbital for Ga1-Br3 with 1.9667 electrons
__has 22.23% Ga 1 character in a sp2.05 hybrid
__has 77.77% Br 3 character in a s0.73 p3 hybrid
3. A bonding orbital for Ga1-Br4 with 1.9665 electrons
__has 22.65% Ga 1 character in a sp1.95 hybrid
__has 77.35% Br 4 character in a s0.71 p3 hybrid
60. A lone pair orbital for Ga1 with 0.2030 electrons
__made from a p-pi orbital (100.00% p)
61. A lone pair orbital for Br2 with 1.9801 electrons
__made from a sp0.24 hybrid
62. A lone pair orbital for Br2 with 1.9606 electrons
__made from a p3 hybrid
63. A lone pair orbital for Br2 with 1.9298 electrons
__made from a p-pi orbital ( 99.80% p 0.19% d)
64. A lone pair orbital for Br3 with 1.9808 electrons
__made from a sp0.24 hybrid
65. A lone pair orbital for Br3 with 1.9627 electrons
__made from a p-pi orbital ( 99.86% p 0.14% d)
66. A lone pair orbital for Br3 with 1.9288 electrons
__made from a p-pi orbital ( 99.80% p 0.19% d)
67. A lone pair orbital for Br4 with 1.9801 electrons
__made from a sp0.24 hybrid
68. A lone pair orbital for Br4 with 1.9606 electrons
__made from a p3 hybrid
69. A lone pair orbital for Br4 with 1.9297 electrons
__made from a p-pi orbital ( 99.80% p 0.19% d)
-With core pairs on:Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 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 4 Br 4 Br 4 Br 4 Br 4 Br 4 Br 4 Br 4 Br 4 Br 4 Br 4 Br 4 Br 4 Br 4 -
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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 bonding donor orbital, 1, for Ga1-Br2 with
the antibonding acceptor orbital, 135, for Ga1-Br3 is 22.8 kJ/mol.
The interaction of bonding donor orbital, 3, for Ga1-Br4 with
the antibonding acceptor orbital, 135, for Ga1-Br3 is 22.8 kJ/mol.
The interaction of the second lone pair donor orbital, 62, for Br2 with
the antibonding acceptor orbital, 135, for Ga1-Br3 is 30.5 kJ/mol.
The interaction of the second lone pair donor orbital, 62, for Br2 with
the antibonding acceptor orbital, 136, for Ga1-Br4 is 33.3 kJ/mol.
The interaction of the third lone pair donor orbital, 63, for Br2 with
the lone pair acceptor orbital, 60, for Ga1 is 95.2 kJ/mol.
The interaction of the second lone pair donor orbital, 65, for Br3 with
the antibonding acceptor orbital, 134, for Ga1-Br2 is 31.3 kJ/mol.
The interaction of the second lone pair donor orbital, 65, for Br3 with
the antibonding acceptor orbital, 136, for Ga1-Br4 is 31.3 kJ/mol.
The interaction of the third lone pair donor orbital, 66, for Br3 with
the lone pair acceptor orbital, 60, for Ga1 is 96.6 kJ/mol.
The interaction of the second lone pair donor orbital, 68, for Br4 with
the antibonding acceptor orbital, 134, for Ga1-Br2 is 33.3 kJ/mol.
The interaction of the second lone pair donor orbital, 68, for Br4 with
the antibonding acceptor orbital, 135, for Ga1-Br3 is 30.5 kJ/mol.
The interaction of the third lone pair donor orbital, 69, for Br4 with
the lone pair acceptor orbital, 60, for Ga1 is 95.3 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.
72 ----- 0.155
71 ----- -0.099
70 ----- -2.853
69 ----- -3.695
68 -^-v- -7.480
67 -^-v- -7.779
66 -^-v- -7.861 65 -^-v- -7.864
64 -^-v- -7.898
63 -^-v- -8.462
62 -^-v- -9.527
61 -^-v- -9.657
60 -^-v- -12.21
59 -^-v- -19.54
58 -^-v- -19.66
57 -^-v- -20.06
56 -^-v- -23.17 55 -^-v- -23.17
54 -^-v- -23.24
53 -^-v- -23.27
52 -^-v- -23.34
51 -^-v- -68.79 50 -^-v- -68.79
49 -^-v- -68.90 48 -^-v- -68.90 47 -^-v- -68.90 46 -^-v- -68.90
45 -^-v- -68.99
44 -^-v- -69.02
43 -^-v- -69.08
42 -^-v- -69.10 41 -^-v- -69.10
40 -^-v- -69.13 39 -^-v- -69.13
38 -^-v- -69.20 37 -^-v- -69.20
36 -^-v- -101.3 35 -^-v- -101.3
34 -^-v- -101.5
33 -^-v- -146.4
32 -^-v- -172.0
31 -^-v- -172.0
30 -^-v- -172.1 29 -^-v- -172.1
28 -^-v- -172.1 27 -^-v- -172.1
26 -^-v- -172.3
25 -^-v- -172.4 24 -^-v- -172.4
23 -^-v- -229.4
22 -^-v- -229.5 21 -^-v- -229.5
20 -^-v- -1097.
19 -^-v- -1097.
18 -^-v- -1097.
17 -^-v- -1235.
16 -^-v- -1517.
15 -^-v- -1517.
14 -^-v- -1518.
13 -^-v- -1518. 12 -^-v- -1518.
11 -^-v- -1518. 10 -^-v- -1518.
9 -^-v- -1518. 8 -^-v- -1518.
7 -^-v- -1681.
6 -^-v- -1681. 5 -^-v- -1681.
4 -^-v- -10078
3 -^-v- -13067
2 -^-v- -13067 1 -^-v- -13067
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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 = -9646.8841894339 Hartrees
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