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-H3 with 1.9995 electrons
__has 69.12% N 1 character in a sp2.84 hybrid
__has 30.88% H 3 character in a s orbital
2. A bonding orbital for N1-H4 with 1.9995 electrons
__has 69.12% N 1 character in a sp2.83 hybrid
__has 30.88% H 4 character in a s orbital
3. A bonding orbital for N1-H5 with 1.9995 electrons
__has 69.12% N 1 character in a sp2.83 hybrid
__has 30.88% H 5 character in a s orbital
4. A bonding orbital for H2-Cl6 with 1.9983 electrons
__has 28.38% H 2 character in a s orbital
__has 71.62% Cl 6 character in a s0.69 p3 hybrid
11. A lone pair orbital for N1 with 1.8798 electrons
__made from a s0.84 p3 hybrid
12. A lone pair orbital for Cl6 with 1.9987 electrons
__made from a p-pi orbital ( 99.97% p)
13. A lone pair orbital for Cl6 with 1.9987 electrons
__made from a p-pi orbital ( 99.97% p)
14. A lone pair orbital for Cl6 with 1.9976 electrons
__made from a sp0.23 hybrid
79. A antibonding orbital for H2-Cl6 with 0.1181 electrons
__has 71.62% H 2 character in a s orbital
__has 28.38% Cl 6 character in a s0.69 p3 hybrid
-With core pairs on: N 1 Cl 6 Cl 6 Cl 6 Cl 6 Cl 6 -
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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-H3 with
the antibonding acceptor orbital, 79, for H2-Cl6 is 8.11 kJ/mol.
The interaction of bonding donor orbital, 2, for N1-H4 with
the antibonding acceptor orbital, 79, for H2-Cl6 is 8.24 kJ/mol.
The interaction of bonding donor orbital, 3, for N1-H5 with
the antibonding acceptor orbital, 79, for H2-Cl6 is 8.15 kJ/mol.
The interaction of lone pair donor orbital, 11, for N1 with
the antibonding acceptor orbital, 79, for H2-Cl6 is 318. 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.
18 ----- 2.526
17 ----- 2.400 16 ----- 2.398
15 ----- 0.074
14 -^-v- -6.379 13 -^-v- -6.380
12 -^-v- -7.276
11 -^-v- -10.79
10 -^-v- -12.97 9 -^-v- -12.97
8 -^-v- -18.85
7 -^-v- -22.67
6 -^-v- -188.3 5 -^-v- -188.3
4 -^-v- -188.6
3 -^-v- -246.7
2 -^-v- -378.4
1 -^-v- -2727.
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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 = -517.4489692226 Hartrees
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