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 Si1-Si2 with 1.9552 electrons
__has 50.01% Si 1 character in a sp2.91 hybrid
__has 49.99% Si 2 character in a sp2.91 hybrid
2. A bonding orbital for Si1-H3 with 1.9819 electrons
__has 41.48% Si 1 character in a sp2.73 hybrid
__has 58.52% H 3 character in a s orbital
3. A bonding orbital for Si1-H4 with 1.9832 electrons
__has 41.94% Si 1 character in a sp2.66 hybrid
__has 58.06% H 4 character in a s orbital
4. A bonding orbital for Si1-Cl5 with 1.9898 electrons
__has 25.69% Si 1 character in a s0.84 p3 d0.09 hybrid
__has 74.31% Cl 5 character in a s0.85 p3 hybrid
5. A bonding orbital for Si2-Cl6 with 1.9898 electrons
__has 25.68% Si 2 character in a s0.84 p3 d0.09 hybrid
__has 74.32% Cl 6 character in a s0.86 p3 hybrid
6. A bonding orbital for Si2-H7 with 1.9819 electrons
__has 41.51% Si 2 character in a sp2.72 hybrid
__has 58.49% H 7 character in a s orbital
7. A bonding orbital for Si2-H8 with 1.9832 electrons
__has 41.93% Si 2 character in a sp2.67 hybrid
__has 58.07% H 8 character in a s orbital
28. A lone pair orbital for Cl5 with 1.9948 electrons
__made from a sp0.28 hybrid
29. A lone pair orbital for Cl5 with 1.9645 electrons
__made from a p3 hybrid
30. A lone pair orbital for Cl5 with 1.9634 electrons
__made from a p3 hybrid
31. A lone pair orbital for Cl6 with 1.9948 electrons
__made from a sp0.28 hybrid
32. A lone pair orbital for Cl6 with 1.9644 electrons
__made from a p3 hybrid
33. A lone pair orbital for Cl6 with 1.9632 electrons
__made from a p-pi orbital ( 99.92% p 0.07% d)
-With core pairs on:Si 1 Si 1 Si 1 Si 1 Si 1 Si 2 Si 2 Si 2 Si 2 Si 2 Cl 5 Cl 5 Cl 5 Cl 5 Cl 5 Cl 6 Cl 6 Cl 6 Cl 6 Cl 6 -
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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 Si1-Si2 with
the antibonding acceptor orbital, 145, for Si1-Cl5 is 25.1 kJ/mol.
The interaction of bonding donor orbital, 1, for Si1-Si2 with
the antibonding acceptor orbital, 146, for Si2-Cl6 is 25.1 kJ/mol.
The interaction of bonding donor orbital, 2, for Si1-H3 with
the antibonding acceptor orbital, 145, for Si1-Cl5 is 22.4 kJ/mol.
The interaction of bonding donor orbital, 3, for Si1-H4 with
the antibonding acceptor orbital, 145, for Si1-Cl5 is 22.5 kJ/mol.
The interaction of bonding donor orbital, 6, for Si2-H7 with
the antibonding acceptor orbital, 146, for Si2-Cl6 is 22.3 kJ/mol.
The interaction of bonding donor orbital, 7, for Si2-H8 with
the antibonding acceptor orbital, 146, for Si2-Cl6 is 22.4 kJ/mol.
The interaction of the second lone pair donor orbital, 29, for Cl5 with
the antibonding acceptor orbital, 142, for Si1-Si2 is 25.2 kJ/mol.
The interaction of the third lone pair donor orbital, 30, for Cl5 with
the antibonding acceptor orbital, 143, for Si1-H3 is 31.0 kJ/mol.
The interaction of the second lone pair donor orbital, 32, for Cl6 with
the antibonding acceptor orbital, 142, for Si1-Si2 is 25.0 kJ/mol.
The interaction of the third lone pair donor orbital, 33, for Cl6 with
the antibonding acceptor orbital, 147, for Si2-H7 is 31.7 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.
37 ----- 0.441
36 ----- -0.987
35 ----- -1.852
34 ----- -2.017
33 -^-v- -7.145
32 -^-v- -7.763
31 -^-v- -7.849
30 -^-v- -8.189
29 -^-v- -9.163
28 -^-v- -9.522
27 -^-v- -9.551
26 -^-v- -10.04
25 -^-v- -10.08
24 -^-v- -12.97
23 -^-v- -14.40
22 -^-v- -20.62
21 -^-v- -20.70
20 -^-v- -95.46
19 -^-v- -95.47 18 -^-v- -95.48
17 -^-v- -95.49
16 -^-v- -95.64 15 -^-v- -95.64
14 -^-v- -137.9 13 -^-v- -137.9
12 -^-v- -190.2
11 -^-v- -190.2 10 -^-v- -190.2 9 -^-v- -190.2
8 -^-v- -190.5 7 -^-v- -190.5
6 -^-v- -248.6 5 -^-v- -248.6
4 -^-v- -1773. 3 -^-v- -1773.
2 -^-v- -2729. 1 -^-v- -2729.
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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 = -1502.0188267678 Hartrees
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