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.
The Lewis structure is built for the up and down electrons,
separately. Note that the up and down structures can be very
different.
Hybridization in the Best Lewis Structure
Down Electrons
1. A bonding orbital for N1-O2 with 0.9986 electrons
__has 46.79% N 1 character in a sp2.20 hybrid
__has 53.21% O 2 character in a s0.93 p3 hybrid
2. A bonding orbital for N1-O3 with 0.9986 electrons
__has 46.80% N 1 character in a sp2.20 hybrid
__has 53.20% O 3 character in a s0.93 p3 hybrid
6. A lone pair orbital for N1 with 0.9952 electrons
__made from a sp1.54 hybrid
7. A lone pair orbital for N1 with 0.4515 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)
8. A lone pair orbital for O2 with 0.9969 electrons
__made from a sp0.51 hybrid
9. A lone pair orbital for O2 with 0.9747 electrons
__made from a s0.37 p3 hybrid
10. A lone pair orbital for O2 with 0.7718 electrons
__made from a p-pi orbital ( 99.84% p 0.16% d)
11. A lone pair orbital for O3 with 0.9969 electrons
__made from a sp0.51 hybrid
12. A lone pair orbital for O3 with 0.9747 electrons
__made from a s0.37 p3 hybrid
13. A lone pair orbital for O3 with 0.7720 electrons
__made from a p-pi orbital ( 99.84% p 0.16% d)
-With core pairs on: N 1 O 2 O 3 -
Up Electrons
1. A bonding orbital for N1-O2 with 0.9975 electrons
__has 53.69% N 1 character in a sp1.02 hybrid
__has 46.31% O 2 character in a s0.63 p3 hybrid
2. A bonding orbital for N1-O3 with 0.9975 electrons
__has 53.70% N 1 character in a sp1.02 hybrid
__has 46.30% O 3 character in a s0.63 p3 hybrid
6. A lone pair orbital for N1 with 0.4173 electrons
__made from a p-pi orbital ( 99.79% p 0.21% d)
7. A lone pair orbital for N1 with 0.4063 electrons
__made from a p3 hybrid
8. A lone pair orbital for O2 with 0.9913 electrons
__made from a sp0.33 hybrid
9. A lone pair orbital for O2 with 0.7894 electrons
__made from a s0.25 p3 hybrid
10. A lone pair orbital for O2 with 0.7891 electrons
__made from a p-pi orbital ( 99.84% p 0.16% d)
11. A lone pair orbital for O3 with 0.9913 electrons
__made from a sp0.33 hybrid
12. A lone pair orbital for O3 with 0.7894 electrons
__made from a s0.25 p3 hybrid
13. A lone pair orbital for O3 with 0.7892 electrons
__made from a p-pi orbital ( 99.84% p 0.16% d)
-With core pairs on: N 1 O 2 O 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 bonding donor orbital, 1, for N1-O2 with
the second lone pair acceptor orbital, 7, for N1 is 31.6 kJ/mol.
The interaction of bonding donor orbital, 2, for N1-O3 with
the second lone pair acceptor orbital, 7, for N1 is 31.6 kJ/mol.
The interaction of the second lone pair donor orbital, 7, for N1 with
the antibonding acceptor orbital, 71, for N1-O2 is 40.5 kJ/mol.
The interaction of the second lone pair donor orbital, 7, for N1 with
the antibonding acceptor orbital, 72, for N1-O3 is 40.6 kJ/mol.
The interaction of lone pair donor orbital, 8, for O2 with
the antibonding acceptor orbital, 72, for N1-O3 is 26.6 kJ/mol.
The interaction of the second lone pair donor orbital, 9, for O2 with
the second lone pair acceptor orbital, 7, for N1 is 978. kJ/mol.
The interaction of the third lone pair donor orbital, 10, for O2 with
the lone pair acceptor orbital, 6, for N1 is 861. kJ/mol.
The interaction of lone pair donor orbital, 11, for O3 with
the antibonding acceptor orbital, 71, for N1-O2 is 26.6 kJ/mol.
The interaction of the second lone pair donor orbital, 12, for O3 with
the second lone pair acceptor orbital, 7, for N1 is 978. kJ/mol.
The interaction of the third lone pair donor orbital, 13, for O3 with
the lone pair acceptor orbital, 6, for N1 is 860. 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.
Only the spin up electron orbital energies are given.
16 ----- 5.995
15 ----- 4.816
14 ----- 3.114
13 ----- -4.081
12 -^--- -6.692
11 -^-v- -9.186
10 -^-v- -9.621
9 -^-v- -14.03
8 -^-v- -14.19 7 -^-v- -14.23
6 -^-v- -16.58
5 -^-v- -28.46
4 -^-v- -32.14
3 -^-v- -383.8
2 -^-v- -509.6 1 -^-v- -509.6
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 = -205.1750973280 Hartrees
Top of page.
-> Return to Molecular Structure Page.
-> Return to Chemistry Home Page