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-Ge2 with 1.9459 electrons
__has 67.95% C 1 character in a s0.65 p3 hybrid
__has 32.05% Ge 2 character in a sp1.64 hybrid
2. A bonding orbital for C1-H3 with 1.9889 electrons
__has 63.29% C 1 character in a sp2.69 hybrid
__has 36.71% H 3 character in a s orbital
3. A bonding orbital for C1-H4 with 1.9895 electrons
__has 63.36% C 1 character in a sp2.67 hybrid
__has 36.64% H 4 character in a s orbital
4. A bonding orbital for C1-H5 with 1.9942 electrons
__has 63.24% C 1 character in a sp2.53 hybrid
__has 36.76% H 5 character in a s orbital
5. A bonding orbital for Ge2-Cl6 with 1.9667 electrons
__has 21.77% Ge 2 character in a s0.91 p3 d0.07 hybrid
__has 78.23% Cl 6 character in a s0.58 p3 hybrid
6. A bonding orbital for Ge2-O7 with 1.9928 electrons
__has 13.32% Ge 2 character in a s0.17 p3 d0.06 hybrid
__has 86.68% O 7 character in a s0.08 p3 hybrid
7. A bonding orbital for Ge2-O7 with 1.9713 electrons
__has 21.23% Ge 2 character in a sp1.84 hybrid
__has 78.77% O 7 character in a s0.83 p3 hybrid
29. A lone pair orbital for Cl6 with 1.9907 electrons
__made from a sp0.20 hybrid
30. A lone pair orbital for Cl6 with 1.9746 electrons
__made from a p3 hybrid
31. A lone pair orbital for Cl6 with 1.9414 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)
32. A lone pair orbital for O7 with 1.9814 electrons
__made from a sp0.35 hybrid
33. A lone pair orbital for O7 with 1.9199 electrons
__made from a s0.05 p3 hybrid
113. A antibonding orbital for Ge2-Cl6 with 0.1013 electrons
__has 78.23% Ge 2 character in a s0.91 p3 d0.07 hybrid
__has 21.77% Cl 6 character in a s0.58 p3 hybrid
-With core pairs on: C 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 Cl 6 Cl 6 Cl 6 Cl 6 Cl 6 O 7 -
Top of page.
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-Ge2 with
the antibonding acceptor orbital, 113, for Ge2-Cl6 is 64.9 kJ/mol.
The interaction of bonding donor orbital, 1, for C1-Ge2 with
the second antibonding acceptor orbital, 115, for Ge2-O7 is 51.0 kJ/mol.
The interaction of bonding donor orbital, 5, for Ge2-Cl6 with
the antibonding acceptor orbital, 109, for C1-Ge2 is 31.0 kJ/mol.
The interaction of bonding donor orbital, 5, for Ge2-Cl6 with
the second antibonding acceptor orbital, 115, for Ge2-O7 is 27.4 kJ/mol.
The interaction of the second bonding donor orbital, 7, for Ge2-O7 with
the antibonding acceptor orbital, 113, for Ge2-Cl6 is 22.7 kJ/mol.
The interaction of the second lone pair donor orbital, 30, for Cl6 with
the second antibonding acceptor orbital, 115, for Ge2-O7 is 24.7 kJ/mol.
The interaction of the third lone pair donor orbital, 31, for Cl6 with
the antibonding acceptor orbital, 114, for Ge2-O7 is 56.4 kJ/mol.
The interaction of the second lone pair donor orbital, 33, for O7 with
the antibonding acceptor orbital, 109, for C1-Ge2 is 33.3 kJ/mol.
The interaction of the second lone pair donor orbital, 33, for O7 with
the antibonding acceptor orbital, 113, for Ge2-Cl6 is 88.5 kJ/mol.
The interaction of antibonding donor orbital, 113, for Ge2-Cl6 with
the antibonding acceptor orbital, 109, for C1-Ge2 is 33.3 kJ/mol.
The interaction of antibonding donor orbital, 113, for Ge2-Cl6 with
the second antibonding acceptor orbital, 115, for Ge2-O7 is 27.8 kJ/mol.
Top of page.
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.
37 ----- 0.746
36 ----- 0.333
35 ----- -2.777
34 ----- -2.945
33 -^-v- -6.648
32 -^-v- -7.358
31 -^-v- -8.003
30 -^-v- -8.654
29 -^-v- -8.980
28 -^-v- -9.792
27 -^-v- -11.32
26 -^-v- -11.41
25 -^-v- -12.90
24 -^-v- -18.44
23 -^-v- -20.62
22 -^-v- -22.43
21 -^-v- -32.40
20 -^-v- -32.43
19 -^-v- -32.53 18 -^-v- -32.53
17 -^-v- -32.67
16 -^-v- -116.6
15 -^-v- -116.8
14 -^-v- -116.9
13 -^-v- -164.8
12 -^-v- -190.5
11 -^-v- -190.5
10 -^-v- -190.7
9 -^-v- -248.9
8 -^-v- -267.7
7 -^-v- -506.1
6 -^-v- -1194. 5 -^-v- -1194.
4 -^-v- -1194.
3 -^-v- -1339.
2 -^-v- -2730.
1 -^-v- -10787
Top of page.
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 = -2652.3367683386 Hartrees
Top of page.
-> Return to Molecular Structure Page.
-> Return to Chemistry Home Page