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.
Hybridization in the Best Lewis Structure
1. A bonding orbital for N1-Cl2 with 1.9908 electrons
__has 56.98% N 1 character in a s0.49 p3 hybrid
__has 43.02% Cl 2 character in a s0.25 p3 hybrid
2. A bonding orbital for N1-Cl3 with 1.9908 electrons
__has 57.01% N 1 character in a s0.49 p3 hybrid
__has 42.99% Cl 3 character in a s0.25 p3 hybrid
3. A bonding orbital for N1-Cl4 with 1.9908 electrons
__has 57.02% N 1 character in a s0.49 p3 hybrid
__has 42.98% Cl 4 character in a s0.25 p3 hybrid
20. A lone pair orbital for N1 with 1.9957 electrons
__made from a sp0.73 hybrid
21. A lone pair orbital for Cl2 with 1.9990 electrons
__made from a sp0.42 hybrid
22. A lone pair orbital for Cl2 with 1.9826 electrons
__made from a s0.84 p3 hybrid
23. A lone pair orbital for Cl2 with 1.9800 electrons
__made from a p-pi orbital ( 99.99% p)
24. A lone pair orbital for Cl3 with 1.9990 electrons
__made from a sp0.42 hybrid
25. A lone pair orbital for Cl3 with 1.9824 electrons
__made from a s0.83 p3 hybrid
26. A lone pair orbital for Cl3 with 1.9797 electrons
__made from a p3 hybrid
27. A lone pair orbital for Cl4 with 1.9990 electrons
__made from a sp0.42 hybrid
28. A lone pair orbital for Cl4 with 1.9823 electrons
__made from a s0.83 p3 hybrid
29. A lone pair orbital for Cl4 with 1.9796 electrons
__made from a p3 hybrid
-With core pairs on: N 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 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.
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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.
33 ----- 5.898
32 ----- -3.199
31 ----- -3.218
30 ----- -5.028
29 -^-v- -7.292
28 -^-v- -7.906
27 -^-v- -8.307 26 -^-v- -8.312
25 -^-v- -9.080 24 -^-v- -9.087
23 -^-v- -11.17
22 -^-v- -12.86 21 -^-v- -12.86
20 -^-v- -17.73
19 -^-v- -21.36
18 -^-v- -21.37
17 -^-v- -25.29
16 -^-v- -191.4 15 -^-v- -191.4 14 -^-v- -191.4 13 -^-v- -191.4 12 -^-v- -191.4 11 -^-v- -191.4
10 -^-v- -191.9
9 -^-v- -191.9 8 -^-v- -192.0
7 -^-v- -249.9
6 -^-v- -249.9 5 -^-v- -249.9
4 -^-v- -382.7
3 -^-v- -2731. 2 -^-v- -2731. 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 = -1435.3887622851 Hartrees
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