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-O2 with 1.9894 electrons
__has 20.26% Si 1 character in a sp1.34 hybrid
__has 79.74% O 2 character in a sp1.85 hybrid
2. A bonding orbital for Si1-O2 with 1.9994 electrons
__has 13.42% Si 1 character in a p-pi orbital ( 94.81% p 5.19% d)
__has 86.58% O 2 character in a p-pi orbital ( 99.89% p 0.11% d)
3. A bonding orbital for Si1-O2 with 1.9758 electrons
__has 5.54% Si 1 character in a p3 d2.45 hybrid
__has 94.46% O 2 character in a p3 hybrid
4. A bonding orbital for Si1-Cl3 with 1.9138 electrons
__has 22.98% Si 1 character in a sp1.55 d0.90 hybrid
__has 77.02% Cl 3 character in a s0.63 p3 hybrid
5. A bonding orbital for Si1-Cl4 with 1.9134 electrons
__has 22.87% Si 1 character in a sp1.61 d0.91 hybrid
__has 77.13% Cl 4 character in a s0.64 p3 hybrid
22. A lone pair orbital for O2 with 1.9736 electrons
__made from a sp0.53 hybrid
23. A lone pair orbital for Cl3 with 1.9900 electrons
__made from a sp0.21 hybrid
24. A lone pair orbital for Cl3 with 1.9589 electrons
__made from a p3 hybrid
25. A lone pair orbital for Cl3 with 1.9270 electrons
__made from a p-pi orbital ( 99.86% p 0.14% d)
26. A lone pair orbital for Cl4 with 1.9900 electrons
__made from a sp0.21 hybrid
27. A lone pair orbital for Cl4 with 1.9589 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)
28. A lone pair orbital for Cl4 with 1.9262 electrons
__made from a p-pi orbital ( 99.86% p 0.14% d)
114. A antibonding orbital for Si1-O2 with 0.1126 electrons
__has 86.58% Si 1 character in a p-pi orbital ( 94.81% p 5.19% d)
__has 13.42% O 2 character in a p-pi orbital ( 99.89% p 0.11% d)
115. A antibonding orbital for Si1-O2 with 0.1251 electrons
__has 94.46% Si 1 character in a p3 d2.45 hybrid
__has 5.54% O 2 character in a p3 hybrid
-With core pairs on:Si 1 Si 1 Si 1 Si 1 Si 1 O 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 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 third bonding donor orbital, 3, for Si1-O2 with
the antibonding acceptor orbital, 116, for Si1-Cl3 is 41.4 kJ/mol.
The interaction of the third bonding donor orbital, 3, for Si1-O2 with
the antibonding acceptor orbital, 117, for Si1-Cl4 is 42.3 kJ/mol.
The interaction of bonding donor orbital, 4, for Si1-Cl3 with
the third antibonding acceptor orbital, 115, for Si1-O2 is 260. kJ/mol.
The interaction of bonding donor orbital, 4, for Si1-Cl3 with
the antibonding acceptor orbital, 117, for Si1-Cl4 is 123. kJ/mol.
The interaction of bonding donor orbital, 5, for Si1-Cl4 with
the third antibonding acceptor orbital, 115, for Si1-O2 is 276. kJ/mol.
The interaction of bonding donor orbital, 5, for Si1-Cl4 with
the antibonding acceptor orbital, 116, for Si1-Cl3 is 121. kJ/mol.
The interaction of lone pair donor orbital, 23, for Cl3 with
the third antibonding acceptor orbital, 115, for Si1-O2 is 43.6 kJ/mol.
The interaction of the second lone pair donor orbital, 24, for Cl3 with
the antibonding acceptor orbital, 113, for Si1-O2 is 29.8 kJ/mol.
The interaction of the third lone pair donor orbital, 25, for Cl3 with
the second antibonding acceptor orbital, 114, for Si1-O2 is 76.3 kJ/mol.
The interaction of lone pair donor orbital, 26, for Cl4 with
the third antibonding acceptor orbital, 115, for Si1-O2 is 40.1 kJ/mol.
The interaction of the second lone pair donor orbital, 27, for Cl4 with
the antibonding acceptor orbital, 113, for Si1-O2 is 26.3 kJ/mol.
The interaction of the third lone pair donor orbital, 28, for Cl4 with
the second antibonding acceptor orbital, 114, for Si1-O2 is 77.5 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.
32 ----- 0.870
31 ----- 0.713
30 ----- -3.041
29 ----- -3.499
28 -^-v- -7.666
27 -^-v- -8.234
26 -^-v- -9.049
25 -^-v- -9.245
24 -^-v- -9.348
23 -^-v- -10.15
22 -^-v- -10.25
21 -^-v- -11.55
20 -^-v- -13.62
19 -^-v- -21.72
18 -^-v- -22.24
17 -^-v- -23.67
16 -^-v- -97.07
15 -^-v- -97.23
14 -^-v- -97.45
13 -^-v- -139.6
12 -^-v- -191.6
11 -^-v- -191.6
10 -^-v- -191.6
9 -^-v- -191.6
8 -^-v- -191.8
7 -^-v- -191.9
6 -^-v- -250.0
5 -^-v- -250.0
4 -^-v- -506.5
3 -^-v- -1775.
2 -^-v- -2731.
1 -^-v- -2731.
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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 = -1285.3587450707 Hartrees
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