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 bonding orbital for Cl1-O2 with 1.9854 electrons
__has 51.17% Cl 1 character in a sp2.93 d0.06 hybrid
__has 48.83% O 2 character in a s0.35 p3 hybrid
2. A bonding orbital for Cl1-O3 with 1.9854 electrons
__has 51.16% Cl 1 character in a sp2.93 d0.06 hybrid
__has 48.84% O 3 character in a s0.35 p3 hybrid
3. A bonding orbital for Cl1-O4 with 1.9854 electrons
__has 51.18% Cl 1 character in a sp2.93 d0.06 hybrid
__has 48.82% O 4 character in a s0.35 p3 hybrid
4. A bonding orbital for Cl1-O5 with 1.9855 electrons
__has 51.13% Cl 1 character in a sp2.93 d0.06 hybrid
__has 48.87% O 5 character in a s0.35 p3 hybrid
14. A lone pair orbital for O2 with 1.9919 electrons
__made from a sp0.11 hybrid
15. A lone pair orbital for O2 with 1.9048 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)
16. A lone pair orbital for O2 with 1.9047 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)
17. A lone pair orbital for O3 with 1.9919 electrons
__made from a sp0.11 hybrid
18. A lone pair orbital for O3 with 1.9047 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)
19. A lone pair orbital for O3 with 1.9047 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)
20. A lone pair orbital for O4 with 1.9919 electrons
__made from a sp0.11 hybrid
21. A lone pair orbital for O4 with 1.9049 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)
22. A lone pair orbital for O4 with 1.9048 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)
23. A lone pair orbital for O5 with 1.9919 electrons
__made from a sp0.11 hybrid
24. A lone pair orbital for O5 with 1.9046 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)
25. A lone pair orbital for O5 with 1.9046 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)
124. A antibonding orbital for Cl1-O2 with 0.1530 electrons
__has 48.83% Cl 1 character in a sp2.93 d0.06 hybrid
__has 51.17% O 2 character in a s0.35 p3 hybrid
125. A antibonding orbital for Cl1-O3 with 0.1530 electrons
__has 48.84% Cl 1 character in a sp2.93 d0.06 hybrid
__has 51.16% O 3 character in a s0.35 p3 hybrid
126. A antibonding orbital for Cl1-O4 with 0.1530 electrons
__has 48.82% Cl 1 character in a sp2.93 d0.06 hybrid
__has 51.18% O 4 character in a s0.35 p3 hybrid
127. A antibonding orbital for Cl1-O5 with 0.1529 electrons
__has 48.87% Cl 1 character in a sp2.93 d0.06 hybrid
__has 51.13% O 5 character in a s0.35 p3 hybrid
-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 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 the second lone pair donor orbital, 15, for O2 with
the antibonding acceptor orbital, 125, for Cl1-O3 is 34.0 kJ/mol.
The interaction of the second lone pair donor orbital, 15, for O2 with
the antibonding acceptor orbital, 127, for Cl1-O5 is 77.7 kJ/mol.
The interaction of the third lone pair donor orbital, 16, for O2 with
the antibonding acceptor orbital, 125, for Cl1-O3 is 46.4 kJ/mol.
The interaction of the third lone pair donor orbital, 16, for O2 with
the antibonding acceptor orbital, 126, for Cl1-O4 is 71.5 kJ/mol.
The interaction of the second lone pair donor orbital, 18, for O3 with
the antibonding acceptor orbital, 126, for Cl1-O4 is 21.9 kJ/mol.
The interaction of the second lone pair donor orbital, 18, for O3 with
the antibonding acceptor orbital, 127, for Cl1-O5 is 80.4 kJ/mol.
The interaction of the third lone pair donor orbital, 19, for O3 with
the antibonding acceptor orbital, 124, for Cl1-O2 is 62.1 kJ/mol.
The interaction of the third lone pair donor orbital, 19, for O3 with
the antibonding acceptor orbital, 126, for Cl1-O4 is 58.5 kJ/mol.
The interaction of the second lone pair donor orbital, 21, for O4 with
the antibonding acceptor orbital, 125, for Cl1-O3 is 34.9 kJ/mol.
The interaction of the second lone pair donor orbital, 21, for O4 with
the antibonding acceptor orbital, 127, for Cl1-O5 is 77.2 kJ/mol.
The interaction of the third lone pair donor orbital, 22, for O4 with
the antibonding acceptor orbital, 124, for Cl1-O2 is 72.0 kJ/mol.
The interaction of the third lone pair donor orbital, 22, for O4 with
the antibonding acceptor orbital, 125, for Cl1-O3 is 45.4 kJ/mol.
The interaction of the second lone pair donor orbital, 24, for O5 with
the antibonding acceptor orbital, 125, for Cl1-O3 is 21.4 kJ/mol.
The interaction of the second lone pair donor orbital, 24, for O5 with
the antibonding acceptor orbital, 126, for Cl1-O4 is 80.5 kJ/mol.
The interaction of the third lone pair donor orbital, 25, for O5 with
the antibonding acceptor orbital, 124, for Cl1-O2 is 61.7 kJ/mol.
The interaction of the third lone pair donor orbital, 25, for O5 with
the antibonding acceptor orbital, 125, for Cl1-O3 is 59.1 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.
29 ----- 5.143 28 ----- 5.141 27 ----- 5.136
26 ----- 3.526
25 -^-v- -1.712 24 -^-v- -1.715 23 -^-v- -1.716
22 -^-v- -3.715 21 -^-v- -3.720 20 -^-v- -3.722
19 -^-v- -3.837 18 -^-v- -3.838
17 -^-v- -8.397 16 -^-v- -8.401 15 -^-v- -8.404
14 -^-v- -11.40
13 -^-v- -20.34 12 -^-v- -20.35 11 -^-v- -20.35
10 -^-v- -26.50
9 -^-v- -193.5 8 -^-v- -193.5 7 -^-v- -193.5
6 -^-v- -251.6
5 -^-v- -501.9 4 -^-v- -501.9 3 -^-v- -502.0 2 -^-v- -502.0
1 -^-v- -2734.
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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 = -761.0274136504 Hartrees
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