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 1.9378 electrons
__has 8.87% Si 1 character in a sp2.72 d1.87 hybrid
__has 91.13% O 2 character in a sp2.43 hybrid
2. A bonding orbital for Si1-O3 with 1.9902 electrons
__has 18.08% Si 1 character in a sp2.04 d0.05 hybrid
__has 81.92% O 3 character in a sp1.70 hybrid
3. A bonding orbital for Si1-O3 with 1.9586 electrons
__has 3.70% Si 1 character in a p1.15 d2 hybrid
__has 96.30% O 3 character in a p-pi orbital ( 99.95% p)
4. A bonding orbital for Si1-O4 with 1.9902 electrons
__has 18.11% Si 1 character in a sp2.04 d0.05 hybrid
__has 81.89% O 4 character in a sp1.71 hybrid
5. A bonding orbital for Si1-O4 with 1.9587 electrons
__has 3.70% Si 1 character in a p1.15 d2 hybrid
__has 96.30% O 4 character in a p-pi orbital ( 99.95% p)
6. A bonding orbital for Si1-O5 with 1.9382 electrons
__has 8.89% Si 1 character in a sp2.71 d1.85 hybrid
__has 91.11% O 5 character in a sp2.41 hybrid
7. A bonding orbital for O2-O5 with 1.9871 electrons
__has 49.99% O 2 character in a s0.14 p3 hybrid
__has 50.01% O 5 character in a s0.14 p3 hybrid
17. A lone pair orbital for O2 with 1.9923 electrons
__made from a sp0.50 hybrid
18. A lone pair orbital for O2 with 1.9813 electrons
__made from a p-pi orbital ( 99.98% p)
19. A lone pair orbital for O3 with 1.9821 electrons
__made from a sp0.58 hybrid
20. A lone pair orbital for O3 with 1.9278 electrons
__made from a p3 hybrid
21. A lone pair orbital for O4 with 1.9822 electrons
__made from a sp0.58 hybrid
22. A lone pair orbital for O4 with 1.9276 electrons
__made from a p3 hybrid
23. A lone pair orbital for O5 with 1.9923 electrons
__made from a sp0.50 hybrid
24. A lone pair orbital for O5 with 1.9812 electrons
__made from a p-pi orbital ( 99.98% p)
-With core pairs on:Si 1 Si 1 Si 1 Si 1 Si 1 O 2 O 3 O 4 O 5 -
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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-O2 with
the second antibonding acceptor orbital, 123, for Si1-O3 is 56.6 kJ/mol.
The interaction of bonding donor orbital, 1, for Si1-O2 with
the second antibonding acceptor orbital, 125, for Si1-O4 is 58.9 kJ/mol.
The interaction of bonding donor orbital, 1, for Si1-O2 with
the antibonding acceptor orbital, 126, for Si1-O5 is 106. kJ/mol.
The interaction of the second bonding donor orbital, 3, for Si1-O3 with
the antibonding acceptor orbital, 121, for Si1-O2 is 22.0 kJ/mol.
The interaction of the second bonding donor orbital, 3, for Si1-O3 with
the second antibonding acceptor orbital, 125, for Si1-O4 is 49.7 kJ/mol.
The interaction of the second bonding donor orbital, 3, for Si1-O3 with
the antibonding acceptor orbital, 126, for Si1-O5 is 22.8 kJ/mol.
The interaction of the second bonding donor orbital, 5, for Si1-O4 with
the antibonding acceptor orbital, 121, for Si1-O2 is 23.1 kJ/mol.
The interaction of the second bonding donor orbital, 5, for Si1-O4 with
the second antibonding acceptor orbital, 123, for Si1-O3 is 49.8 kJ/mol.
The interaction of the second bonding donor orbital, 5, for Si1-O4 with
the antibonding acceptor orbital, 126, for Si1-O5 is 22.0 kJ/mol.
The interaction of bonding donor orbital, 6, for Si1-O5 with
the antibonding acceptor orbital, 121, for Si1-O2 is 106. kJ/mol.
The interaction of bonding donor orbital, 6, for Si1-O5 with
the second antibonding acceptor orbital, 123, for Si1-O3 is 58.6 kJ/mol.
The interaction of bonding donor orbital, 6, for Si1-O5 with
the second antibonding acceptor orbital, 125, for Si1-O4 is 56.4 kJ/mol.
The interaction of the second lone pair donor orbital, 20, for O3 with
the antibonding acceptor orbital, 121, for Si1-O2 is 27.3 kJ/mol.
The interaction of the second lone pair donor orbital, 20, for O3 with
the antibonding acceptor orbital, 124, for Si1-O4 is 57.4 kJ/mol.
The interaction of the second lone pair donor orbital, 20, for O3 with
the antibonding acceptor orbital, 126, for Si1-O5 is 26.8 kJ/mol.
The interaction of the second lone pair donor orbital, 22, for O4 with
the antibonding acceptor orbital, 121, for Si1-O2 is 26.6 kJ/mol.
The interaction of the second lone pair donor orbital, 22, for O4 with
the antibonding acceptor orbital, 122, for Si1-O3 is 57.1 kJ/mol.
The interaction of the second lone pair donor orbital, 22, for O4 with
the antibonding acceptor orbital, 126, for Si1-O5 is 27.4 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.
28 ----- 11.99
27 ----- 10.79
26 ----- 10.06
25 ----- 7.584
24 -^-v- 5.123 23 -^-v- 5.117
22 -^-v- 4.307
21 -^-v- 4.257
20 -^-v- 4.146
19 -^-v- 3.189
18 -^-v- 2.451
17 -^-v- 1.993
16 -^-v- 1.318
15 -^-v- -0.091
14 -^-v- -0.941
13 -^-v- -9.657
12 -^-v- -10.38
11 -^-v- -11.00
10 -^-v- -15.35
9 -^-v- -83.55
8 -^-v- -83.69
7 -^-v- -83.86
6 -^-v- -126.0
5 -^-v- -493.8
4 -^-v- -493.8
3 -^-v- -496.6 2 -^-v- -496.6
1 -^-v- -1761.
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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 = -590.5114340629 Hartrees
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