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-N2 with 1.9839 electrons
__has 49.99% N 1 character in a s0.34 p3 hybrid
__has 50.01% N 2 character in a s0.34 p3 hybrid
2. A bonding orbital for N1-C3 with 1.9809 electrons
__has 65.77% N 1 character in a sp2.97 hybrid
__has 34.23% C 3 character in a s0.65 p3 hybrid
3. A bonding orbital for N1-H4 with 1.9708 electrons
__has 69.32% N 1 character in a s0.92 p3 hybrid
__has 30.68% H 4 character in a s orbital
4. A bonding orbital for N2-C3 with 1.9810 electrons
__has 65.77% N 2 character in a sp2.97 hybrid
__has 34.23% C 3 character in a s0.65 p3 hybrid
5. A bonding orbital for N2-H5 with 1.9708 electrons
__has 69.32% N 2 character in a s0.92 p3 hybrid
__has 30.68% H 5 character in a s orbital
9. A lone pair orbital for N1 with 1.9081 electrons
__made from a sp1.41 hybrid
10. A lone pair orbital for N2 with 1.9080 electrons
__made from a sp1.41 hybrid
11. A lone pair orbital for C3 with 1.9958 electrons
__made from a sp0.51 hybrid
12. A lone pair orbital for C3 with 0.2029 electrons
__made from a p-pi orbital ( 98.97% p 1.03% d)
-With core pairs on: N 1 N 2 C 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-N2 with
the antibonding acceptor orbital, 81, for N1-C3 is 29.6 kJ/mol.
The interaction of bonding donor orbital, 1, for N1-N2 with
the antibonding acceptor orbital, 83, for N2-C3 is 29.6 kJ/mol.
The interaction of bonding donor orbital, 2, for N1-C3 with
the antibonding acceptor orbital, 80, for N1-N2 is 25.5 kJ/mol.
The interaction of bonding donor orbital, 3, for N1-H4 with
the second lone pair acceptor orbital, 12, for C3 is 33.4 kJ/mol.
The interaction of bonding donor orbital, 4, for N2-C3 with
the antibonding acceptor orbital, 80, for N1-N2 is 25.5 kJ/mol.
The interaction of bonding donor orbital, 5, for N2-H5 with
the second lone pair acceptor orbital, 12, for C3 is 33.5 kJ/mol.
The interaction of lone pair donor orbital, 9, for N1 with
the second lone pair acceptor orbital, 12, for C3 is 138. kJ/mol.
The interaction of lone pair donor orbital, 10, for N2 with
the second lone pair acceptor orbital, 12, for C3 is 138. 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 ----- 1.518
14 ----- 1.150
13 ----- -0.505
12 ----- -3.253
11 -^-v- -6.261
10 -^-v- -7.040
9 -^-v- -9.159
8 -^-v- -11.74
7 -^-v- -12.55
6 -^-v- -15.54
5 -^-v- -19.21
4 -^-v- -26.97
3 -^-v- -268.9
2 -^-v- -379.1 1 -^-v- -379.1
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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 = -148.7011932082 Hartrees
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