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 Al1-Cl3 with 1.9866 electrons
__has 18.26% Al 1 character in a sp2.22 d0.07 hybrid
__has 81.74% Cl 3 character in a sp2.23 hybrid
2. A bonding orbital for Al1-Cl4 with 1.9857 electrons
__has 18.28% Al 1 character in a sp2.24 d0.07 hybrid
__has 81.72% Cl 4 character in a sp2.25 hybrid
3. A bonding orbital for Al1-Cl5 with 1.9734 electrons
__has 13.02% Al 1 character in a s0.76 p3 d0.12 hybrid
__has 86.98% Cl 5 character in a s0.86 p3 hybrid
4. A bonding orbital for Al1-Cl7 with 1.9733 electrons
__has 13.05% Al 1 character in a s0.77 p3 d0.12 hybrid
__has 86.95% Cl 7 character in a s0.83 p3 hybrid
5. A bonding orbital for Al2-Cl5 with 1.9737 electrons
__has 13.06% Al 2 character in a s0.76 p3 d0.12 hybrid
__has 86.94% Cl 5 character in a s0.86 p3 hybrid
6. A bonding orbital for Al2-Cl6 with 1.9858 electrons
__has 18.34% Al 2 character in a sp2.24 d0.07 hybrid
__has 81.66% Cl 6 character in a sp2.24 hybrid
7. A bonding orbital for Al2-Cl7 with 1.9741 electrons
__has 13.04% Al 2 character in a s0.76 p3 d0.12 hybrid
__has 86.96% Cl 7 character in a s0.88 p3 hybrid
8. A bonding orbital for Al2-Cl8 with 1.9867 electrons
__has 18.33% Al 2 character in a sp2.21 d0.07 hybrid
__has 81.67% Cl 8 character in a sp2.23 hybrid
49. A lone pair orbital for Cl3 with 1.9839 electrons
__made from a sp0.44 hybrid
50. A lone pair orbital for Cl3 with 1.9458 electrons
__made from a p3 hybrid
51. A lone pair orbital for Cl3 with 1.9403 electrons
__made from a p3 hybrid
52. A lone pair orbital for Cl4 with 1.9840 electrons
__made from a sp0.44 hybrid
53. A lone pair orbital for Cl4 with 1.9453 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)
54. A lone pair orbital for Cl4 with 1.9404 electrons
__made from a p3 hybrid
55. A lone pair orbital for Cl5 with 1.9849 electrons
__made from a sp0.81 hybrid
56. A lone pair orbital for Cl5 with 1.9599 electrons
__made from a p3 hybrid
57. A lone pair orbital for Cl6 with 1.9841 electrons
__made from a sp0.44 hybrid
58. A lone pair orbital for Cl6 with 1.9436 electrons
__made from a p3 hybrid
59. A lone pair orbital for Cl6 with 1.9417 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)
60. A lone pair orbital for Cl7 with 1.9850 electrons
__made from a sp0.80 hybrid
61. A lone pair orbital for Cl7 with 1.9595 electrons
__made from a p3 hybrid
62. A lone pair orbital for Cl8 with 1.9839 electrons
__made from a sp0.44 hybrid
63. A lone pair orbital for Cl8 with 1.9447 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)
64. A lone pair orbital for Cl8 with 1.9411 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)
-With core pairs on:Al 1 Al 1 Al 1 Al 1 Al 1 Al 2 Al 2 Al 2 Al 2 Al 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 the second lone pair donor orbital, 50, for Cl3 with
the antibonding acceptor orbital, 242, for Al1-Cl4 is 36.1 kJ/mol.
The interaction of the second lone pair donor orbital, 50, for Cl3 with
the antibonding acceptor orbital, 244, for Al1-Cl7 is 31.2 kJ/mol.
The interaction of the third lone pair donor orbital, 51, for Cl3 with
the antibonding acceptor orbital, 243, for Al1-Cl5 is 48.2 kJ/mol.
The interaction of the third lone pair donor orbital, 51, for Cl3 with
the antibonding acceptor orbital, 244, for Al1-Cl7 is 22.8 kJ/mol.
The interaction of the second lone pair donor orbital, 53, for Cl4 with
the antibonding acceptor orbital, 241, for Al1-Cl3 is 33.2 kJ/mol.
The interaction of the second lone pair donor orbital, 53, for Cl4 with
the antibonding acceptor orbital, 243, for Al1-Cl5 is 39.6 kJ/mol.
The interaction of the third lone pair donor orbital, 54, for Cl4 with
the antibonding acceptor orbital, 244, for Al1-Cl7 is 53.3 kJ/mol.
The interaction of the second lone pair donor orbital, 58, for Cl6 with
the antibonding acceptor orbital, 247, for Al2-Cl7 is 24.3 kJ/mol.
The interaction of the second lone pair donor orbital, 58, for Cl6 with
the antibonding acceptor orbital, 248, for Al2-Cl8 is 39.8 kJ/mol.
The interaction of the third lone pair donor orbital, 59, for Cl6 with
the antibonding acceptor orbital, 245, for Al2-Cl5 is 42.3 kJ/mol.
The interaction of the third lone pair donor orbital, 59, for Cl6 with
the antibonding acceptor orbital, 247, for Al2-Cl7 is 30.1 kJ/mol.
The interaction of the second lone pair donor orbital, 63, for Cl8 with
the antibonding acceptor orbital, 246, for Al2-Cl6 is 38.7 kJ/mol.
The interaction of the third lone pair donor orbital, 64, for Cl8 with
the antibonding acceptor orbital, 245, for Al2-Cl5 is 35.5 kJ/mol.
The interaction of the third lone pair donor orbital, 64, for Cl8 with
the antibonding acceptor orbital, 247, for Al2-Cl7 is 37.4 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.
68 ----- -0.697
67 ----- -1.807
66 ----- -2.258
65 ----- -2.645
64 -^-v- -8.306
63 -^-v- -8.365
62 -^-v- -8.425
61 -^-v- -8.569
60 -^-v- -8.634
59 -^-v- -8.751
58 -^-v- -8.863
57 -^-v- -8.883
56 -^-v- -9.577
55 -^-v- -9.828
54 -^-v- -10.08
53 -^-v- -10.29
52 -^-v- -10.38
51 -^-v- -10.82
50 -^-v- -10.91
49 -^-v- -11.60
48 -^-v- -12.77
47 -^-v- -12.88
46 -^-v- -20.63
45 -^-v- -20.66
44 -^-v- -20.85
43 -^-v- -20.92
42 -^-v- -22.08
41 -^-v- -22.70
40 -^-v- -71.73
39 -^-v- -71.75
38 -^-v- -71.89 37 -^-v- -71.89
36 -^-v- -71.96
35 -^-v- -71.99
34 -^-v- -109.0
33 -^-v- -109.1
32 -^-v- -190.6
31 -^-v- -190.6 30 -^-v- -190.6
29 -^-v- -190.6 28 -^-v- -190.6
27 -^-v- -190.6 26 -^-v- -190.6 25 -^-v- -190.6
24 -^-v- -190.7
23 -^-v- -190.7
22 -^-v- -190.8
21 -^-v- -190.8
20 -^-v- -192.1
19 -^-v- -192.1
18 -^-v- -192.2
17 -^-v- -192.2
16 -^-v- -192.3
15 -^-v- -192.3
14 -^-v- -248.9
13 -^-v- -248.9
12 -^-v- -249.0
11 -^-v- -249.0
10 -^-v- -250.5
9 -^-v- -250.5
8 -^-v- -1503.
7 -^-v- -1503.
6 -^-v- -2730.
5 -^-v- -2730.
4 -^-v- -2730.
3 -^-v- -2730.
2 -^-v- -2731.
1 -^-v- -2731.
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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 = -3246.8064208837 Hartrees
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