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-Cl3 with 1.9629 electrons
__has 19.50% Ga 1 character in a sp2.27 hybrid
__has 80.50% Cl 3 character in a s0.89 p3 hybrid
2. A bonding orbital for Ga1-Cl4 with 1.9628 electrons
__has 19.56% Ga 1 character in a sp2.25 hybrid
__has 80.44% Cl 4 character in a s0.89 p3 hybrid
3. A bonding orbital for Ga1-Cl5 with 1.9621 electrons
__has 12.04% Ga 1 character in a s0.74 p3 hybrid
__has 87.96% Cl 5 character in a s0.80 p3 hybrid
4. A bonding orbital for Ga1-Cl7 with 1.9619 electrons
__has 12.09% Ga 1 character in a s0.75 p3 hybrid
__has 87.91% Cl 7 character in a s0.77 p3 hybrid
5. A bonding orbital for Ga2-Cl5 with 1.9623 electrons
__has 12.08% Ga 2 character in a s0.74 p3 hybrid
__has 87.92% Cl 5 character in a s0.78 p3 hybrid
6. A bonding orbital for Ga2-Cl6 with 1.9627 electrons
__has 19.53% Ga 2 character in a sp2.26 hybrid
__has 80.47% Cl 6 character in a s0.89 p3 hybrid
7. A bonding orbital for Ga2-Cl7 with 1.9624 electrons
__has 12.03% Ga 2 character in a s0.73 p3 hybrid
__has 87.97% Cl 7 character in a s0.81 p3 hybrid
8. A bonding orbital for Ga2-Cl8 with 1.9630 electrons
__has 19.62% Ga 2 character in a sp2.24 hybrid
__has 80.38% Cl 8 character in a s0.89 p3 hybrid
67. A lone pair orbital for Cl3 with 1.9794 electrons
__made from a sp0.29 hybrid
68. A lone pair orbital for Cl3 with 1.9553 electrons
__made from a p3 hybrid
69. A lone pair orbital for Cl3 with 1.9500 electrons
__made from a p-pi orbital ( 99.92% p 0.07% d)
70. A lone pair orbital for Cl4 with 1.9793 electrons
__made from a sp0.29 hybrid
71. A lone pair orbital for Cl4 with 1.9550 electrons
__made from a p3 hybrid
72. A lone pair orbital for Cl4 with 1.9498 electrons
__made from a p3 hybrid
73. A lone pair orbital for Cl5 with 1.9811 electrons
__made from a sp0.71 hybrid
74. A lone pair orbital for Cl5 with 1.9665 electrons
__made from a p-pi orbital ( 99.94% p)
75. A lone pair orbital for Cl6 with 1.9793 electrons
__made from a sp0.29 hybrid
76. A lone pair orbital for Cl6 with 1.9548 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)
77. A lone pair orbital for Cl6 with 1.9504 electrons
__made from a p3 hybrid
78. A lone pair orbital for Cl7 with 1.9810 electrons
__made from a sp0.72 hybrid
79. A lone pair orbital for Cl7 with 1.9664 electrons
__made from a p3 hybrid
80. A lone pair orbital for Cl8 with 1.9793 electrons
__made from a sp0.29 hybrid
81. A lone pair orbital for Cl8 with 1.9548 electrons
__made from a p3 hybrid
82. A lone pair orbital for Cl8 with 1.9501 electrons
__made from a p3 hybrid
231. A antibonding orbital for Ga1-Cl5 with 0.1180 electrons
__has 87.96% Ga 1 character in a s0.74 p3 hybrid
__has 12.04% Cl 5 character in a s0.80 p3 hybrid
232. A antibonding orbital for Ga1-Cl7 with 0.1185 electrons
__has 87.91% Ga 1 character in a s0.75 p3 hybrid
__has 12.09% Cl 7 character in a s0.77 p3 hybrid
233. A antibonding orbital for Ga2-Cl5 with 0.1185 electrons
__has 87.92% Ga 2 character in a s0.74 p3 hybrid
__has 12.08% Cl 5 character in a s0.78 p3 hybrid
235. A antibonding orbital for Ga2-Cl7 with 0.1176 electrons
__has 87.97% Ga 2 character in a s0.73 p3 hybrid
__has 12.03% Cl 7 character in a s0.81 p3 hybrid
-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 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 4 Cl 5 Cl 5 Cl 5 Cl 5 Cl 5 Cl 6 Cl 6 Cl 6 Cl 6 Cl 6 Cl 7 Cl 7 Cl 7 Cl 7 Cl 7 Cl 8 Cl 8 Cl 8 Cl 8 Cl 8 -
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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-Cl3 with
the antibonding acceptor orbital, 231, for Ga1-Cl5 is 23.8 kJ/mol.
The interaction of bonding donor orbital, 1, for Ga1-Cl3 with
the antibonding acceptor orbital, 232, for Ga1-Cl7 is 23.5 kJ/mol.
The interaction of bonding donor orbital, 2, for Ga1-Cl4 with
the antibonding acceptor orbital, 231, for Ga1-Cl5 is 24.4 kJ/mol.
The interaction of bonding donor orbital, 2, for Ga1-Cl4 with
the antibonding acceptor orbital, 232, for Ga1-Cl7 is 22.6 kJ/mol.
The interaction of bonding donor orbital, 3, for Ga1-Cl5 with
the antibonding acceptor orbital, 232, for Ga1-Cl7 is 23.4 kJ/mol.
The interaction of bonding donor orbital, 4, for Ga1-Cl7 with
the antibonding acceptor orbital, 231, for Ga1-Cl5 is 23.8 kJ/mol.
The interaction of bonding donor orbital, 5, for Ga2-Cl5 with
the antibonding acceptor orbital, 235, for Ga2-Cl7 is 23.6 kJ/mol.
The interaction of bonding donor orbital, 6, for Ga2-Cl6 with
the antibonding acceptor orbital, 233, for Ga2-Cl5 is 24.1 kJ/mol.
The interaction of bonding donor orbital, 6, for Ga2-Cl6 with
the antibonding acceptor orbital, 235, for Ga2-Cl7 is 25.3 kJ/mol.
The interaction of bonding donor orbital, 7, for Ga2-Cl7 with
the antibonding acceptor orbital, 233, for Ga2-Cl5 is 23.1 kJ/mol.
The interaction of bonding donor orbital, 8, for Ga2-Cl8 with
the antibonding acceptor orbital, 233, for Ga2-Cl5 is 23.2 kJ/mol.
The interaction of bonding donor orbital, 8, for Ga2-Cl8 with
the antibonding acceptor orbital, 235, for Ga2-Cl7 is 24.9 kJ/mol.
The interaction of the second lone pair donor orbital, 68, for Cl3 with
the antibonding acceptor orbital, 230, for Ga1-Cl4 is 34.5 kJ/mol.
The interaction of the third lone pair donor orbital, 69, for Cl3 with
the antibonding acceptor orbital, 231, for Ga1-Cl5 is 37.3 kJ/mol.
The interaction of the third lone pair donor orbital, 69, for Cl3 with
the antibonding acceptor orbital, 232, for Ga1-Cl7 is 34.8 kJ/mol.
The interaction of the second lone pair donor orbital, 71, for Cl4 with
the antibonding acceptor orbital, 229, for Ga1-Cl3 is 34.2 kJ/mol.
The interaction of the second lone pair donor orbital, 71, for Cl4 with
the antibonding acceptor orbital, 231, for Ga1-Cl5 is 20.6 kJ/mol.
The interaction of the third lone pair donor orbital, 72, for Cl4 with
the antibonding acceptor orbital, 231, for Ga1-Cl5 is 32.8 kJ/mol.
The interaction of the third lone pair donor orbital, 72, for Cl4 with
the antibonding acceptor orbital, 232, for Ga1-Cl7 is 39.6 kJ/mol.
The interaction of the second lone pair donor orbital, 76, for Cl6 with
the antibonding acceptor orbital, 236, for Ga2-Cl8 is 35.1 kJ/mol.
The interaction of the third lone pair donor orbital, 77, for Cl6 with
the antibonding acceptor orbital, 233, for Ga2-Cl5 is 37.2 kJ/mol.
The interaction of the third lone pair donor orbital, 77, for Cl6 with
the antibonding acceptor orbital, 235, for Ga2-Cl7 is 34.4 kJ/mol.
The interaction of the second lone pair donor orbital, 81, for Cl8 with
the antibonding acceptor orbital, 234, for Ga2-Cl6 is 34.5 kJ/mol.
The interaction of the second lone pair donor orbital, 81, for Cl8 with
the antibonding acceptor orbital, 235, for Ga2-Cl7 is 20.1 kJ/mol.
The interaction of the third lone pair donor orbital, 82, for Cl8 with
the antibonding acceptor orbital, 233, for Ga2-Cl5 is 38.7 kJ/mol.
The interaction of the third lone pair donor orbital, 82, for Cl8 with
the antibonding acceptor orbital, 235, for Ga2-Cl7 is 33.3 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.
86 ----- -0.922
85 ----- -2.134
84 ----- -3.737
83 ----- -3.840
82 -^-v- -8.243
81 -^-v- -8.304
80 -^-v- -8.323
79 -^-v- -8.438
78 -^-v- -8.460
77 -^-v- -8.525
76 -^-v- -8.596
75 -^-v- -8.693
74 -^-v- -9.248
73 -^-v- -9.434
72 -^-v- -9.796
71 -^-v- -10.14
70 -^-v- -10.20
69 -^-v- -10.65
68 -^-v- -10.89
67 -^-v- -11.16
66 -^-v- -12.96
65 -^-v- -13.34
64 -^-v- -20.43
63 -^-v- -20.46
62 -^-v- -20.57
61 -^-v- -20.74
60 -^-v- -21.37
59 -^-v- -22.23
58 -^-v- -23.48 57 -^-v- -23.49 56 -^-v- -23.49
55 -^-v- -23.56
54 -^-v- -23.60
53 -^-v- -23.70
52 -^-v- -23.72
51 -^-v- -23.75
50 -^-v- -23.80
49 -^-v- -23.81
48 -^-v- -101.6 47 -^-v- -101.6
46 -^-v- -101.7 45 -^-v- -101.7
44 -^-v- -101.7 43 -^-v- -101.7
42 -^-v- -146.8 41 -^-v- -146.8
40 -^-v- -190.7
39 -^-v- -190.7 38 -^-v- -190.7 37 -^-v- -190.7 36 -^-v- -190.7 35 -^-v- -190.7
34 -^-v- -190.7
33 -^-v- -190.7
32 -^-v- -190.9 31 -^-v- -191.0 30 -^-v- -191.0
29 -^-v- -191.0
28 -^-v- -191.9 27 -^-v- -191.9
26 -^-v- -192.0 25 -^-v- -192.0
24 -^-v- -192.0 23 -^-v- -192.0
22 -^-v- -249.1 21 -^-v- -249.1 20 -^-v- -249.1
19 -^-v- -249.1
18 -^-v- -250.2 17 -^-v- -250.2
16 -^-v- -1097. 15 -^-v- -1097.
14 -^-v- -1097. 13 -^-v- -1097.
12 -^-v- -1097. 11 -^-v- -1097.
10 -^-v- -1235. 9 -^-v- -1235.
8 -^-v- -2730. 7 -^-v- -2730. 6 -^-v- -2730.
5 -^-v- -2730.
4 -^-v- -2731. 3 -^-v- -2731.
2 -^-v- -10078 1 -^-v- -10078
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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 = -6611.2793640281 Hartrees
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