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 O1-N2 with 1.9781 electrons
__has 56.89% O 1 character in a s0.56 p3 hybrid
__has 43.11% N 2 character in a s0.58 p3 hybrid
2. A bonding orbital for O1-O3 with 1.9670 electrons
__has 49.95% O 1 character in a p3 hybrid
__has 50.05% O 3 character in a p3 hybrid
3. A bonding orbital for N2-O3 with 1.9994 electrons
__has 13.41% N 2 character in a p-pi orbital ( 98.68% p 1.32% d)
__has 86.59% O 3 character in a p-pi orbital ( 99.86% p 0.14% d)
4. A bonding orbital for N2-O3 with 1.9783 electrons
__has 43.10% N 2 character in a s0.58 p3 hybrid
__has 56.90% O 3 character in a s0.56 p3 hybrid
8. A lone pair orbital for O1 with 1.9978 electrons
__made from a sp0.19 hybrid
9. A lone pair orbital for O1 with 1.7643 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)
10. A lone pair orbital for N2 with 1.9988 electrons
__made from a sp0.46 hybrid
11. A lone pair orbital for O3 with 1.9978 electrons
__made from a sp0.19 hybrid
71. A antibonding orbital for N2-O3 with 0.2313 electrons
__has 86.59% N 2 character in a p-pi orbital ( 98.68% p 1.32% d)
__has 13.41% O 3 character in a p-pi orbital ( 99.86% p 0.14% d)
-With core pairs on: O 1 N 2 O 3 -
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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 O1-N2 with
the antibonding acceptor orbital, 70, for O1-O3 is 43.0 kJ/mol.
The interaction of bonding donor orbital, 2, for O1-O3 with
the antibonding acceptor orbital, 69, for O1-N2 is 53.2 kJ/mol.
The interaction of bonding donor orbital, 2, for O1-O3 with
the second antibonding acceptor orbital, 72, for N2-O3 is 52.9 kJ/mol.
The interaction of the second bonding donor orbital, 4, for N2-O3 with
the antibonding acceptor orbital, 70, for O1-O3 is 42.4 kJ/mol.
The interaction of the second lone pair donor orbital, 9, for O1 with
the antibonding acceptor orbital, 71, for N2-O3 is 458. 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.
15 ----- -5.954
14 ----- -8.888
13 ----- -15.13
12 ----- -16.31
11 -^-v- -18.59
10 -^-v- -19.70
9 -^-v- -23.15
8 -^-v- -23.86 7 -^-v- -23.87
6 -^-v- -27.88
5 -^-v- -35.16
4 -^-v- -44.09
3 -^-v- -393.7
2 -^-v- -521.8 1 -^-v- -521.8
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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 = -204.6596821790 Hartrees
*Note: The linear isomer of NO2+ is lower in energy.
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