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 antibonding orbital for K1-K3 with 1.8751 electrons
__has 50.00% K 1 character in a s orbital
__has 50.00% K 3 character in a s orbital
21. A lone pair orbital for K1 with 1.9898 electrons
__made from a s orbital
22. A lone pair orbital for O2 with 1.9861 electrons
__made from a s orbital
23. A lone pair orbital for O2 with 0.1299 electrons
__made from a p-pi orbital (100.00% p)
26. A lone pair orbital for K3 with 1.9898 electrons
__made from a s orbital
-With core pairs on: K 1 K 1 K 1 K 1 K 1 K 1 K 1 K 1 K 1 O 2 K 3 K 3 K 3 K 3 K 3 K 3 K 3 K 3 K 3 -
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 antibonding donor orbital, 1, for K1-K3 with
the second lone pair acceptor orbital, 23, for O2 is 590. kJ/mol.
The interaction of antibonding donor orbital, 1, for K1-K3 with
the third lone pair acceptor orbital, 24, for O2 is 219. kJ/mol.
The interaction of lone pair donor orbital, 21, for K1 with
the third lone pair acceptor orbital, 24, for O2 is 3.47 kJ/mol.
The interaction of lone pair donor orbital, 21, for K1 with
the 4th lone pair acceptor orbital, 25, for O2 is 2.21 kJ/mol.
The interaction of lone pair donor orbital, 26, for K3 with
the third lone pair acceptor orbital, 24, for O2 is 3.47 kJ/mol.
The interaction of lone pair donor orbital, 26, for K3 with
the 4th lone pair acceptor orbital, 25, for O2 is 2.21 kJ/mol.
The interaction of lone pair donor orbital, 22, for O2 with
the bonding acceptor orbital, 72, for K1-K3 is 14.3 kJ/mol.
The interaction of the second lone pair donor orbital, 23, for O2 with
the third lone pair acceptor orbital, 24, for O2 is 552. 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.
27 ----- 0.570 26 ----- 0.565
25 ----- -1.077
24 ----- -1.375
23 -^-v- -1.879 22 -^-v- -1.885
21 -^-v- -2.291
20 -^-v- -15.25
19 -^-v- -17.13
18 -^-v- -17.40 17 -^-v- -17.41 16 -^-v- -17.41 15 -^-v- -17.41
14 -^-v- -17.58
13 -^-v- -33.34 12 -^-v- -33.35
11 -^-v- -278.5 10 -^-v- -278.5 9 -^-v- -278.5 8 -^-v- -278.5
7 -^-v- -278.6 6 -^-v- -278.6
5 -^-v- -347.9 4 -^-v- -347.9
3 -^-v- -500.8
2 -^-v- -3493. 1 -^-v- -3493.
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 = -1275.0843496534 Hartrees
Top of page.
-> Return to Molecular Structure Page.
-> Return to Chemistry Home Page