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 antibonding orbital for Ge1-Ge3 with 1.9903 electrons
__has 50.01% Ge 1 character in a sp0.73 hybrid
__has 49.99% Ge 3 character in a sp0.73 hybrid
2. A bonding orbital for Ge1-Ge3 with 1.3781 electrons
__has 49.99% Ge 1 character in a sp0.73 hybrid
__has 50.01% Ge 3 character in a sp0.73 hybrid
59. A lone pair orbital for Ge1 with 1.0552 electrons
__made from a p-pi orbital ( 98.79% p 1.21% d)
60. A lone pair orbital for Ge1 with 0.9008 electrons
__made from a sp1.28 hybrid
61. A lone pair orbital for Ge1 with 0.6778 electrons
__made from a p-pi orbital ( 98.27% p 1.73% d)
62. A lone pair orbital for Ge2 with 1.9719 electrons
__made from a sp0.19 hybrid
63. A lone pair orbital for Ge2 with 0.8127 electrons
__made from a s0.60 p3 d0.05 hybrid
64. A lone pair orbital for Ge2 with 0.5601 electrons
__made from a p-pi orbital ( 98.88% p 1.12% d)
65. A lone pair orbital for Ge2 with 0.3228 electrons
__made from a p-pi orbital ( 98.41% p 1.59% d)
66. A lone pair orbital for Ge3 with 1.0553 electrons
__made from a p-pi orbital ( 98.79% p 1.21% d)
67. A lone pair orbital for Ge3 with 0.9009 electrons
__made from a sp1.28 hybrid
68. A lone pair orbital for Ge3 with 0.6779 electrons
__made from a p-pi orbital ( 98.27% p 1.73% d)
69. A lone pair orbital for Ge4 with 0.8127 electrons
__made from a s0.60 p3 d0.05 hybrid
70. A lone pair orbital for Ge4 with 0.5601 electrons
__made from a p-pi orbital ( 98.88% p 1.12% d)
71. A lone pair orbital for Ge4 with 0.3227 electrons
__made from a p-pi orbital ( 98.41% p 1.59% d)
72. A lone pair orbital for Ge4 with 1.9719 electrons
__made from a sp0.19 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 antibonding donor orbital, 1, for Ge1-Ge3 with
the second lone pair acceptor orbital, 60, for Ge1 is 336. kJ/mol.
The interaction of antibonding donor orbital, 1, for Ge1-Ge3 with
the second lone pair acceptor orbital, 67, for Ge3 is 336. kJ/mol.
The interaction of bonding donor orbital, 2, for Ge1-Ge3 with
the second lone pair acceptor orbital, 60, for Ge1 is 996. kJ/mol.
The interaction of bonding donor orbital, 2, for Ge1-Ge3 with
the second lone pair acceptor orbital, 67, for Ge3 is 996. kJ/mol.
The interaction of antibonding donor orbital, 1, for Ge1-Ge3 with
the second lone pair acceptor orbital, 63, for Ge2 is 60.1 kJ/mol.
The interaction of bonding donor orbital, 2, for Ge1-Ge3 with
the third lone pair acceptor orbital, 64, for Ge2 is 207. kJ/mol.
The interaction of lone pair donor orbital, 59, for Ge1 with
the third lone pair acceptor orbital, 64, for Ge2 is 778. kJ/mol.
The interaction of the second lone pair donor orbital, 60, for Ge1 with
the second lone pair acceptor orbital, 63, for Ge2 is 3395 kJ/mol.
The interaction of the second lone pair donor orbital, 60, for Ge1 with
the third lone pair acceptor orbital, 64, for Ge2 is 178. kJ/mol.
The interaction of the third lone pair donor orbital, 61, for Ge1 with
the 4th lone pair acceptor orbital, 65, for Ge2 is 513. kJ/mol.
The interaction of lone pair donor orbital, 66, for Ge3 with
the third lone pair acceptor orbital, 64, for Ge2 is 778. kJ/mol.
The interaction of the second lone pair donor orbital, 67, for Ge3 with
the second lone pair acceptor orbital, 63, for Ge2 is 3399 kJ/mol.
The interaction of the second lone pair donor orbital, 67, for Ge3 with
the third lone pair acceptor orbital, 64, for Ge2 is 174. kJ/mol.
The interaction of the third lone pair donor orbital, 68, for Ge3 with
the 4th lone pair acceptor orbital, 65, for Ge2 is 514. kJ/mol.
The interaction of antibonding donor orbital, 1, for Ge1-Ge3 with
the second lone pair acceptor orbital, 69, for Ge4 is 60.1 kJ/mol.
The interaction of bonding donor orbital, 2, for Ge1-Ge3 with
the third lone pair acceptor orbital, 70, for Ge4 is 207. kJ/mol.
The interaction of lone pair donor orbital, 59, for Ge1 with
the third lone pair acceptor orbital, 70, for Ge4 is 778. kJ/mol.
The interaction of the second lone pair donor orbital, 60, for Ge1 with
the second lone pair acceptor orbital, 69, for Ge4 is 3399 kJ/mol.
The interaction of the second lone pair donor orbital, 60, for Ge1 with
the third lone pair acceptor orbital, 70, for Ge4 is 174. kJ/mol.
The interaction of the third lone pair donor orbital, 61, for Ge1 with
the 4th lone pair acceptor orbital, 71, for Ge4 is 514. kJ/mol.
The interaction of lone pair donor orbital, 66, for Ge3 with
the third lone pair acceptor orbital, 70, for Ge4 is 778. kJ/mol.
The interaction of the second lone pair donor orbital, 67, for Ge3 with
the second lone pair acceptor orbital, 69, for Ge4 is 3393 kJ/mol.
The interaction of the second lone pair donor orbital, 67, for Ge3 with
the third lone pair acceptor orbital, 70, for Ge4 is 178. kJ/mol.
The interaction of the third lone pair donor orbital, 68, for Ge3 with
the 4th lone pair acceptor orbital, 71, for Ge4 is 513. kJ/mol.
The interaction of lone pair donor orbital, 62, for Ge2 with
the lone pair acceptor orbital, 59, for Ge1 is 78.7 kJ/mol.
The interaction of lone pair donor orbital, 62, for Ge2 with
the second lone pair acceptor orbital, 60, for Ge1 is 23.9 kJ/mol.
The interaction of lone pair donor orbital, 62, for Ge2 with
the lone pair acceptor orbital, 66, for Ge3 is 79.3 kJ/mol.
The interaction of lone pair donor orbital, 62, for Ge2 with
the second lone pair acceptor orbital, 67, for Ge3 is 23.6 kJ/mol.
The interaction of lone pair donor orbital, 62, for Ge2 with
the second lone pair acceptor orbital, 63, for Ge2 is 150. kJ/mol.
The interaction of lone pair donor orbital, 62, for Ge2 with
the second lone pair acceptor orbital, 69, for Ge4 is 3.84 kJ/mol.
The interaction of lone pair donor orbital, 72, for Ge4 with
the lone pair acceptor orbital, 59, for Ge1 is 79.2 kJ/mol.
The interaction of lone pair donor orbital, 72, for Ge4 with
the second lone pair acceptor orbital, 60, for Ge1 is 23.6 kJ/mol.
The interaction of lone pair donor orbital, 72, for Ge4 with
the lone pair acceptor orbital, 66, for Ge3 is 78.7 kJ/mol.
The interaction of lone pair donor orbital, 72, for Ge4 with
the second lone pair acceptor orbital, 67, for Ge3 is 23.9 kJ/mol.
The interaction of lone pair donor orbital, 72, for Ge4 with
the second lone pair acceptor orbital, 63, for Ge2 is 3.84 kJ/mol.
The interaction of lone pair donor orbital, 72, for Ge4 with
the second lone pair acceptor orbital, 69, for Ge4 is 150. 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 ----- -2.107
67 ----- -3.054
66 ----- -3.070
65 ----- -4.194
64 -^-v- -5.372
63 -^-v- -5.581
62 -^-v- -6.015
61 -^-v- -6.098
60 -^-v- -9.374
59 -^-v- -10.72
58 -^-v- -12.34
57 -^-v- -14.84
56 -^-v- -30.45
55 -^-v- -30.46
54 -^-v- -30.51
53 -^-v- -30.52
52 -^-v- -30.57 51 -^-v- -30.57
50 -^-v- -30.59
49 -^-v- -30.62
48 -^-v- -30.63
47 -^-v- -30.66
46 -^-v- -30.95 45 -^-v- -30.95
44 -^-v- -30.98 43 -^-v- -30.98
42 -^-v- -31.04 41 -^-v- -31.04
40 -^-v- -31.12 39 -^-v- -31.12
38 -^-v- -31.14 37 -^-v- -31.14
36 -^-v- -114.8 35 -^-v- -114.8
34 -^-v- -114.9 33 -^-v- -114.9
32 -^-v- -115.0 31 -^-v- -115.0
30 -^-v- -115.2 29 -^-v- -115.2
28 -^-v- -115.4 27 -^-v- -115.4
26 -^-v- -115.5 25 -^-v- -115.5
24 -^-v- -163.0 23 -^-v- -163.0
22 -^-v- -163.4 21 -^-v- -163.4
20 -^-v- -1192. 19 -^-v- -1192.
18 -^-v- -1192. 17 -^-v- -1192.
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- -1337. 5 -^-v- -1337.
4 -^-v- -10786 3 -^-v- -10786
2 -^-v- -10786 1 -^-v- -10786
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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 = -8307.5918939813 Hartrees
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