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.
Please note that your structure can't be well described by a single
Lewis structure, because of extensive delocalization.
Hybridization in the Best Lewis Structure
1. A bonding orbital for Ge1-Ge2 with 1.9748 electrons
__has 50.00% Ge 1 character in a sp1.35 hybrid
__has 50.00% Ge 2 character in a sp1.35 hybrid
2. A bonding orbital for Ge1-Ge2 with 1.8242 electrons
__has 50.00% Ge 1 character in a p3 hybrid
__has 50.00% Ge 2 character in a p3 hybrid
3. A bonding orbital for Ge1-Ge4 with 1.9702 electrons
__has 69.14% Ge 1 character in a sp0.74 hybrid
__has 30.86% Ge 4 character in a s0.36 p3 hybrid
4. A bonding orbital for Ge1-Ge4 with 1.9631 electrons
__has 51.10% Ge 1 character in a p-pi orbital ( 99.53% p 0.47% d)
__has 48.90% Ge 4 character in a p-pi orbital ( 98.94% p 1.06% d)
5. A bonding orbital for Ge2-Ge3 with 1.9702 electrons
__has 69.14% Ge 2 character in a sp0.74 hybrid
__has 30.86% Ge 3 character in a s0.36 p3 hybrid
6. A bonding orbital for Ge2-Ge3 with 1.9631 electrons
__has 51.10% Ge 2 character in a p-pi orbital ( 99.53% p 0.47% d)
__has 48.90% Ge 3 character in a p-pi orbital ( 98.94% p 1.06% d)
63. A lone pair orbital for Ge3 with 1.9569 electrons
__made from a sp0.11 hybrid
65. A lone pair orbital for Ge4 with 1.9569 electrons
__made from a sp0.11 hybrid
131. A antibonding orbital for Ge1-Ge2 with 0.1137 electrons
__has 50.00% Ge 1 character in a sp1.35 hybrid
__has 50.00% Ge 2 character in a sp1.35 hybrid
-With core pairs on:Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 Ge 4 Ge 4 Ge 4 Ge 4 Ge 4 Ge 4 Ge 4 Ge 4 Ge 4 Ge 4 Ge 4 Ge 4 Ge 4 Ge 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 the second bonding donor orbital, 2, for Ge1-Ge2 with
the second lone pair acceptor orbital, 64, for Ge3 is 73.4 kJ/mol.
The interaction of the second bonding donor orbital, 2, for Ge1-Ge2 with
the second lone pair acceptor orbital, 66, for Ge4 is 73.4 kJ/mol.
The interaction of the second bonding donor orbital, 4, for Ge1-Ge4 with
the second antibonding acceptor orbital, 136, for Ge2-Ge3 is 29.4 kJ/mol.
The interaction of the second bonding donor orbital, 6, for Ge2-Ge3 with
the second antibonding acceptor orbital, 134, for Ge1-Ge4 is 29.4 kJ/mol.
The interaction of lone pair donor orbital, 63, for Ge3 with
the antibonding acceptor orbital, 131, for Ge1-Ge2 is 98.6 kJ/mol.
The interaction of lone pair donor orbital, 65, for Ge4 with
the antibonding acceptor orbital, 131, for Ge1-Ge2 is 98.6 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 ----- -2.926
67 ----- -3.195
66 ----- -3.517
65 ----- -4.996
64 -^-v- -4.668
63 -^-v- -5.537
62 -^-v- -5.826
61 -^-v- -6.469
60 -^-v- -8.954
59 -^-v- -11.67
58 -^-v- -13.37
57 -^-v- -14.32
56 -^-v- -30.87
55 -^-v- -30.91
54 -^-v- -31.01 53 -^-v- -31.01 52 -^-v- -31.01
51 -^-v- -31.02 50 -^-v- -31.02 49 -^-v- -31.03
48 -^-v- -31.13
47 -^-v- -31.14
46 -^-v- -31.26 45 -^-v- -31.26
44 -^-v- -31.28
43 -^-v- -31.33
42 -^-v- -31.36 41 -^-v- -31.36
40 -^-v- -31.46 39 -^-v- -31.46
38 -^-v- -31.51
37 -^-v- -31.54
36 -^-v- -115.3 35 -^-v- -115.3
34 -^-v- -115.3
33 -^-v- -115.3
32 -^-v- -115.4 31 -^-v- -115.4
30 -^-v- -115.6 29 -^-v- -115.6
28 -^-v- -115.7 27 -^-v- -115.7
26 -^-v- -115.8 25 -^-v- -115.8
24 -^-v- -163.4 23 -^-v- -163.4
22 -^-v- -163.8 21 -^-v- -163.8
20 -^-v- -1193. 19 -^-v- -1193. 18 -^-v- -1193. 17 -^-v- -1193.
16 -^-v- -1193. 15 -^-v- -1193.
14 -^-v- -1193. 13 -^-v- -1193.
12 -^-v- -1193. 11 -^-v- -1193. 10 -^-v- -1193. 9 -^-v- -1193.
8 -^-v- -1337. 7 -^-v- -1337.
6 -^-v- -1338. 5 -^-v- -1338.
4 -^-v- -10786 3 -^-v- -10786
2 -^-v- -10787 1 -^-v- -10787
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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 = -8307.4913468912 Hartrees
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