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-Ga2 with 1.9514 electrons
__has 75.14% C 1 character in a s0.73 p3 hybrid
__has 24.86% Ga 2 character in a sp1.26 hybrid
2. A bonding orbital for C1-H3 with 1.9919 electrons
__has 62.64% C 1 character in a sp2.75 hybrid
__has 37.36% H 3 character in a s orbital
3. A bonding orbital for C1-H4 with 1.9914 electrons
__has 62.61% C 1 character in a sp2.77 hybrid
__has 37.39% H 4 character in a s orbital
4. A bonding orbital for C1-H5 with 1.9947 electrons
__has 62.72% C 1 character in a sp2.65 hybrid
__has 37.28% H 5 character in a s orbital
5. A bonding orbital for Ga2-Cl6 with 1.9709 electrons
__has 17.22% Ga 2 character in a sp2.47 hybrid
__has 82.78% Cl 6 character in a s0.87 p3 hybrid
6. A bonding orbital for Ga2-Cl7 with 1.9716 electrons
__has 17.04% Ga 2 character in a sp2.52 hybrid
__has 82.96% Cl 7 character in a s0.88 p3 hybrid
32. A lone pair orbital for Ga2 with 0.1182 electrons
__made from a p-pi orbital ( 99.16% p 0.84% d)
33. A lone pair orbital for Cl6 with 1.9884 electrons
__made from a sp0.29 hybrid
34. A lone pair orbital for Cl6 with 1.9705 electrons
__made from a p3 hybrid
35. A lone pair orbital for Cl6 with 1.9427 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)
36. A lone pair orbital for Cl7 with 1.9888 electrons
__made from a sp0.30 hybrid
37. A lone pair orbital for Cl7 with 1.9708 electrons
__made from a p3 hybrid
38. A lone pair orbital for Cl7 with 1.9432 electrons
__made from a p-pi orbital ( 99.93% p 0.06% d)
-With core pairs on: C 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 6 Cl 6 Cl 6 Cl 6 Cl 6 Cl 7 Cl 7 Cl 7 Cl 7 Cl 7 -
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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 C1-Ga2 with
the antibonding acceptor orbital, 123, for Ga2-Cl6 is 51.0 kJ/mol.
The interaction of bonding donor orbital, 1, for C1-Ga2 with
the antibonding acceptor orbital, 124, for Ga2-Cl7 is 50.2 kJ/mol.
The interaction of bonding donor orbital, 5, for Ga2-Cl6 with
the antibonding acceptor orbital, 119, for C1-Ga2 is 26.4 kJ/mol.
The interaction of bonding donor orbital, 5, for Ga2-Cl6 with
the antibonding acceptor orbital, 124, for Ga2-Cl7 is 25.1 kJ/mol.
The interaction of bonding donor orbital, 6, for Ga2-Cl7 with
the antibonding acceptor orbital, 119, for C1-Ga2 is 24.7 kJ/mol.
The interaction of bonding donor orbital, 6, for Ga2-Cl7 with
the antibonding acceptor orbital, 123, for Ga2-Cl6 is 24.4 kJ/mol.
The interaction of the second lone pair donor orbital, 34, for Cl6 with
the antibonding acceptor orbital, 124, for Ga2-Cl7 is 33.1 kJ/mol.
The interaction of the third lone pair donor orbital, 35, for Cl6 with
the lone pair acceptor orbital, 32, for Ga2 is 83.6 kJ/mol.
The interaction of the second lone pair donor orbital, 37, for Cl7 with
the antibonding acceptor orbital, 123, for Ga2-Cl6 is 32.9 kJ/mol.
The interaction of the third lone pair donor orbital, 38, for Cl7 with
the lone pair acceptor orbital, 32, for Ga2 is 84.1 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.
41 ----- 0.398
40 ----- 0.204
39 ----- -2.272
38 ----- -2.412
37 -^-v- -7.530
36 -^-v- -7.667
35 -^-v- -7.785
34 -^-v- -8.233
33 -^-v- -8.842
32 -^-v- -9.153
31 -^-v- -10.66
30 -^-v- -10.73
29 -^-v- -11.67
28 -^-v- -17.59
27 -^-v- -19.60
26 -^-v- -20.09
25 -^-v- -22.29
24 -^-v- -22.32
23 -^-v- -22.36
22 -^-v- -22.52
21 -^-v- -22.56
20 -^-v- -100.3
19 -^-v- -100.4
18 -^-v- -100.6
17 -^-v- -145.6
16 -^-v- -189.9
15 -^-v- -190.0
14 -^-v- -190.0
13 -^-v- -190.0
12 -^-v- -190.2
11 -^-v- -190.2
10 -^-v- -248.3
9 -^-v- -248.4
8 -^-v- -267.1
7 -^-v- -1096. 6 -^-v- -1096.
5 -^-v- -1096.
4 -^-v- -1234.
3 -^-v- -2729.
2 -^-v- -2729.
1 -^-v- -10077
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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 = -2885.2703493386 Hartrees
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