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 N1-N2 with 1.9956 electrons
__has 40.62% N 1 character in a s0.95 p3 hybrid
__has 59.38% N 2 character in a sp0.99 hybrid
2. A bonding orbital for N1-Cl3 with 1.9408 electrons
__has 52.91% N 1 character in a s0.41 p3 hybrid
__has 47.09% Cl 3 character in a s0.27 p3 hybrid
3. A bonding orbital for N2-N4 with 1.9972 electrons
__has 57.77% N 2 character in a sp1.05 hybrid
__has 42.23% N 4 character in a sp2.32 hybrid
4. A bonding orbital for N2-N4 with 1.9972 electrons
__has 44.27% N 2 character in a p-pi orbital ( 99.71% p 0.29% d)
__has 55.73% N 4 character in a p-pi orbital ( 99.65% p 0.35% d)
5. A bonding orbital for N2-N4 with 1.9729 electrons
__has 62.50% N 2 character in a p3 hybrid
__has 37.50% N 4 character in a p3 hybrid
14. A lone pair orbital for N1 with 1.9292 electrons
__made from a sp0.54 hybrid
15. A lone pair orbital for N1 with 1.5561 electrons
__made from a p-pi orbital ( 99.78% p 0.22% d)
16. A lone pair orbital for Cl3 with 1.9984 electrons
__made from a sp0.22 hybrid
17. A lone pair orbital for Cl3 with 1.9886 electrons
__made from a p-pi orbital ( 99.99% p)
18. A lone pair orbital for Cl3 with 1.9869 electrons
__made from a s0.33 p3 hybrid
19. A lone pair orbital for N4 with 1.9784 electrons
__made from a sp0.44 hybrid
102. A antibonding orbital for N2-N4 with 0.4385 electrons
__has 55.73% N 2 character in a p-pi orbital ( 99.71% p 0.29% d)
__has 44.27% N 4 character in a p-pi orbital ( 99.65% p 0.35% d)
103. A antibonding orbital for N2-N4 with 0.1005 electrons
__has 37.50% N 2 character in a p3 hybrid
__has 62.50% N 4 character in a p3 hybrid
-With core pairs on: N 1 N 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 N 4 -
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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, 2, for N1-Cl3 with
the third antibonding acceptor orbital, 103, for N2-N4 is 81.3 kJ/mol.
The interaction of the third bonding donor orbital, 5, for N2-N4 with
the antibonding acceptor orbital, 100, for N1-Cl3 is 50.4 kJ/mol.
The interaction of lone pair donor orbital, 14, for N1 with
the antibonding acceptor orbital, 101, for N2-N4 is 91.0 kJ/mol.
The interaction of lone pair donor orbital, 14, for N1 with
the third antibonding acceptor orbital, 103, for N2-N4 is 37.1 kJ/mol.
The interaction of the second lone pair donor orbital, 15, for N1 with
the second antibonding acceptor orbital, 102, for N2-N4 is 902. kJ/mol.
The interaction of the third lone pair donor orbital, 18, for Cl3 with
the antibonding acceptor orbital, 99, for N1-N2 is 21.5 kJ/mol.
The interaction of lone pair donor orbital, 19, for N4 with
the antibonding acceptor orbital, 99, for N1-N2 is 78.9 kJ/mol.
The interaction of the third antibonding donor orbital, 103, for N2-N4 with
the antibonding acceptor orbital, 100, for N1-Cl3 is 56.3 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.
23 ----- 3.080
22 ----- -1.866
21 ----- -1.907
20 ----- -4.531
19 -^-v- -6.924
18 -^-v- -8.117
17 -^-v- -9.351
16 -^-v- -9.607
15 -^-v- -11.68
14 -^-v- -13.50
13 -^-v- -13.60
12 -^-v- -14.50
11 -^-v- -21.38
10 -^-v- -25.73
9 -^-v- -29.45
8 -^-v- -191.4 7 -^-v- -191.4
6 -^-v- -192.1
5 -^-v- -249.9
4 -^-v- -380.3
3 -^-v- -380.6
2 -^-v- -382.6
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 = -624.4565204276 Hartrees
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