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-C3 with 1.9983 electrons
__has 67.52% N 1 character in a sp0.85 hybrid
__has 32.48% C 3 character in a sp2.12 hybrid
2. A bonding orbital for N1-C3 with 1.9861 electrons
__has 76.92% N 1 character in a p3 hybrid
__has 23.08% C 3 character in a p3 hybrid
3. A bonding orbital for N1-C3 with 1.9539 electrons
__has 79.15% N 1 character in a p3 hybrid
__has 20.85% C 3 character in a p3 hybrid
4. A bonding orbital for N1-P4 with 1.9333 electrons
__has 84.12% N 1 character in a sp1.22 hybrid
__has 15.88% P 4 character in a s0.55 p3 d0.96 hybrid
5. A bonding orbital for O2-P4 with 1.9444 electrons
__has 87.71% O 2 character in a s0.86 p3 hybrid
__has 12.29% P 4 character in a s0.63 p3 d1.19 hybrid
6. A bonding orbital for O2-P4 with 1.9950 electrons
__has 78.24% O 2 character in a p3 hybrid
__has 21.76% P 4 character in a p3 d0.12 hybrid
7. A bonding orbital for O2-P4 with 1.9099 electrons
__has 89.11% O 2 character in a s0.36 p3 hybrid
__has 10.89% P 4 character in a s0.86 p3 d2.30 hybrid
16. A lone pair orbital for O2 with 1.9923 electrons
__made from a sp0.51 hybrid
17. A lone pair orbital for C3 with 1.9818 electrons
__made from a sp0.44 hybrid
18. A lone pair orbital for P4 with 1.9806 electrons
__made from a sp0.36 hybrid
-With core pairs on: N 1 O 2 C 3 P 4 P 4 P 4 P 4 P 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 the third bonding donor orbital, 3, for N1-C3 with
the second antibonding acceptor orbital, 102, for O2-P4 is 49.4 kJ/mol.
The interaction of bonding donor orbital, 4, for N1-P4 with
the antibonding acceptor orbital, 101, for O2-P4 is 47.9 kJ/mol.
The interaction of bonding donor orbital, 4, for N1-P4 with
the third antibonding acceptor orbital, 103, for O2-P4 is 208. kJ/mol.
The interaction of bonding donor orbital, 5, for O2-P4 with
the antibonding acceptor orbital, 100, for N1-P4 is 24.8 kJ/mol.
The interaction of bonding donor orbital, 5, for O2-P4 with
the third antibonding acceptor orbital, 103, for O2-P4 is 227. kJ/mol.
The interaction of the third bonding donor orbital, 7, for O2-P4 with
the antibonding acceptor orbital, 100, for N1-P4 is 112. kJ/mol.
The interaction of the third bonding donor orbital, 7, for O2-P4 with
the antibonding acceptor orbital, 101, for O2-P4 is 194. kJ/mol.
The interaction of lone pair donor orbital, 17, for C3 with
the antibonding acceptor orbital, 100, for N1-P4 is 29.5 kJ/mol.
The interaction of lone pair donor orbital, 18, for P4 with
the antibonding acceptor orbital, 97, for N1-C3 is 35.8 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.
22 ----- -0.344
21 ----- -1.517
20 ----- -2.444
19 ----- -5.098
18 -^-v- -7.659
17 -^-v- -8.557
16 -^-v- -9.315
15 -^-v- -9.696
14 -^-v- -10.81
13 -^-v- -10.95
12 -^-v- -12.41
11 -^-v- -17.39
10 -^-v- -23.98
9 -^-v- -25.95
8 -^-v- -126.1
7 -^-v- -126.4
6 -^-v- -126.5
5 -^-v- -173.9
4 -^-v- -268.7
3 -^-v- -379.0
2 -^-v- -507.8
1 -^-v- -2071.
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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 = -509.4846224869 Hartrees
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