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.
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 0.9989 electrons
__has 41.88% N 1 character in a sp2.93 hybrid
__has 58.12% O 2 character in a sp2.85 hybrid
2. A bonding orbital for N1-Cl3 with 0.9976 electrons
__has 31.47% N 1 character in a s0.16 p3 hybrid
__has 68.53% Cl 3 character in a s0.41 p3 hybrid
10. A lone pair orbital for N1 with 0.9985 electrons
__made from a sp0.40 hybrid
11. A lone pair orbital for N1 with 0.9941 electrons
__made from a p-pi orbital ( 99.99% p)
12. A lone pair orbital for O2 with 0.9976 electrons
__made from a sp0.41 hybrid
13. A lone pair orbital for O2 with 0.9972 electrons
__made from a p-pi orbital ( 99.96% p)
14. A lone pair orbital for O2 with 0.9254 electrons
__made from a s0.12 p3 hybrid
15. A lone pair orbital for Cl3 with 0.9997 electrons
__made from a p-pi orbital (100.00% p)
16. A lone pair orbital for Cl3 with 0.9994 electrons
__made from a sp0.29 hybrid
17. A lone pair orbital for Cl3 with 0.9933 electrons
__made from a s0.34 p3 hybrid
-With core pairs on: N 1 O 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 -
Up Electrons
1. A bonding orbital for N1-O2 with 0.9801 electrons
__has 50.68% N 1 character in a sp1.02 hybrid
__has 49.32% O 2 character in a sp2.97 hybrid
2. A bonding orbital for N1-O2 with 0.9998 electrons
__has 26.28% N 1 character in a p-pi orbital ( 99.32% p 0.68% d)
__has 73.72% O 2 character in a p-pi orbital ( 99.81% p 0.19% d)
3. A bonding orbital for N1-O2 with 0.9822 electrons
__has 59.65% N 1 character in a s0.06 p3 hybrid
__has 40.35% O 2 character in a s0.18 p3 hybrid
4. A bonding orbital for N1-Cl3 with 0.9835 electrons
__has 73.83% N 1 character in a sp1.01 hybrid
__has 26.17% Cl 3 character in a s0.10 p3 hybrid
12. A lone pair orbital for O2 with 0.9929 electrons
__made from a sp0.43 hybrid
13. A lone pair orbital for Cl3 with 0.9960 electrons
__made from a sp0.23 hybrid
14. A lone pair orbital for Cl3 with 0.9913 electrons
__made from a s0.57 p3 hybrid
15. A lone pair orbital for Cl3 with 0.9781 electrons
__made from a p-pi orbital ( 99.98% p)
-With core pairs on: N 1 O 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 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 N1-O2 with
the third antibonding acceptor orbital, 78, for N1-O2 is 73.8 kJ/mol.
The interaction of the third bonding donor orbital, 3, for N1-O2 with
the antibonding acceptor orbital, 76, for N1-O2 is 40.7 kJ/mol.
The interaction of bonding donor orbital, 4, for N1-Cl3 with
the antibonding acceptor orbital, 76, for N1-O2 is 30.2 kJ/mol.
The interaction of the third lone pair donor orbital, 15, for Cl3 with
the second antibonding acceptor orbital, 77, for N1-O2 is 35.3 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.
Only the spin up electron orbital energies are given.
21 ----- 6.243
20 ----- 5.736
19 ----- 3.590
18 ----- -3.473
17 -^--- -5.183
16 -^--- -7.958
15 -^-v- -8.961
14 -^-v- -9.055
13 -^-v- -12.69 12 -^-v- -12.70
11 -^-v- -13.84
10 -^-v- -17.28
9 -^-v- -22.48
8 -^-v- -30.43
7 -^-v- -191.7
6 -^-v- -191.8
5 -^-v- -192.3
4 -^-v- -250.2
3 -^-v- -381.9
2 -^-v- -509.9
1 -^-v- -2731.
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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 = -590.1270635966 Hartrees
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