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 F1-N2 with 1.9687 electrons
__has 46.63% F 1 character in a s0.69 p3 d2.58 hybrid
__has 53.37% N 2 character in a sp2.82 d12.9 hybrid
2. A bonding orbital for F1-N2 with 1.9866 electrons
__has 50.22% F 1 character in a p3 d0.97 hybrid
__has 49.78% N 2 character in a p1.51 d2 hybrid
3. A bonding orbital for F1-N2 with 1.8642 electrons
__has 64.35% F 1 character in a s0.11 p3 d0.79 hybrid
__has 35.65% N 2 character in a sp1.11 d7.98 hybrid
4. A bonding orbital for F1-N2 with 1.6060 electrons
__has 67.89% F 1 character in a sp0.20 d0.46 hybrid
__has 32.11% N 2 character in a s0.11 p3 d0.19 hybrid
12. A lone pair orbital for F1 with 1.9999 electrons
__made from a p-pi orbital ( 99.45% p 0.55% d)
13. A lone pair orbital for F1 with 1.9999 electrons
__made from a sp1.42 hybrid
14. A lone pair orbital for F1 with 1.9998 electrons
__made from a s0.46 p3 hybrid
15. A lone pair orbital for F1 with 1.9990 electrons
__made from a sp1.18 hybrid
16. A lone pair orbital for N2 with 1.9999 electrons
__made from a s0.36 p3 hybrid
17. A lone pair orbital for N2 with 1.9997 electrons
__made from a sp0.71 hybrid
18. A lone pair orbital for N2 with 1.9995 electrons
__made from a p-pi orbital ( 99.28% p 0.72% d)
19. A lone pair orbital for N2 with 1.9984 electrons
__made from a sp2.22 hybrid
20. A lone pair orbital for N2 with 1.7601 electrons
__made from a sp0.97 d0.26 hybrid
79. A antibonding orbital for F1-N2 with 0.1368 electrons
__has 32.11% F 1 character in a sp0.20 d0.46 hybrid
__has 67.89% N 2 character in a s0.11 p3 d0.19 hybrid
-With core pairs on: F 1 N 2 S 3 S 3 S 3 S 3 S 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 F1-N2 with
the 4th antibonding acceptor orbital, 79, for F1-N2 is 139. kJ/mol.
The interaction of the third bonding donor orbital, 3, for F1-N2 with
the third antibonding acceptor orbital, 78, for F1-N2 is 38.1 kJ/mol.
The interaction of the third bonding donor orbital, 3, for F1-N2 with
the 4th antibonding acceptor orbital, 79, for F1-N2 is 418. kJ/mol.
The interaction of 4th bonding donor orbital, 4, for F1-N2 with
the antibonding acceptor orbital, 76, for F1-N2 is 159. kJ/mol.
The interaction of 4th bonding donor orbital, 4, for F1-N2 with
the third antibonding acceptor orbital, 78, for F1-N2 is 273. kJ/mol.
The interaction of 4th bonding donor orbital, 4, for F1-N2 with
the 4th antibonding acceptor orbital, 79, for F1-N2 is 37.2 kJ/mol.
The interaction of 5th lone pair donor orbital, 20, for N2 with
the 4th antibonding acceptor orbital, 79, for F1-N2 is 106. kJ/mol.
The interaction of 4th antibonding donor orbital, 79, for F1-N2 with
the third antibonding acceptor orbital, 78, for F1-N2 is 547. kJ/mol.
The interaction of bonding donor orbital, 1, for F1-N2 with
the lone pair acceptor orbital, 21, for S3 is 4.01 kJ/mol.
The interaction of bonding donor orbital, 1, for F1-N2 with
the 4th lone pair acceptor orbital, 24, for S3 is 14.7 kJ/mol.
The interaction of the third bonding donor orbital, 3, for F1-N2 with
the lone pair acceptor orbital, 21, for S3 is 131. kJ/mol.
The interaction of the third bonding donor orbital, 3, for F1-N2 with
the second lone pair acceptor orbital, 22, for S3 is 51.0 kJ/mol.
The interaction of the third bonding donor orbital, 3, for F1-N2 with
the third lone pair acceptor orbital, 23, for S3 is 8.24 kJ/mol.
The interaction of the third bonding donor orbital, 3, for F1-N2 with
the 4th lone pair acceptor orbital, 24, for S3 is 2.55 kJ/mol.
The interaction of 4th bonding donor orbital, 4, for F1-N2 with
the lone pair acceptor orbital, 21, for S3 is 539. kJ/mol.
The interaction of 4th bonding donor orbital, 4, for F1-N2 with
the second lone pair acceptor orbital, 22, for S3 is 93.2 kJ/mol.
The interaction of 4th bonding donor orbital, 4, for F1-N2 with
the third lone pair acceptor orbital, 23, for S3 is 14.1 kJ/mol.
The interaction of 4th bonding donor orbital, 4, for F1-N2 with
the 4th lone pair acceptor orbital, 24, for S3 is 50.2 kJ/mol.
The interaction of the third lone pair donor orbital, 14, for F1 with
the lone pair acceptor orbital, 21, for S3 is 3.01 kJ/mol.
The interaction of 4th lone pair donor orbital, 15, for F1 with
the lone pair acceptor orbital, 21, for S3 is 6.56 kJ/mol.
The interaction of 5th lone pair donor orbital, 20, for N2 with
the lone pair acceptor orbital, 21, for S3 is 245. kJ/mol.
The interaction of 5th lone pair donor orbital, 20, for N2 with
the second lone pair acceptor orbital, 22, for S3 is 8.15 kJ/mol.
The interaction of 4th antibonding donor orbital, 79, for F1-N2 with
the 4th lone pair acceptor orbital, 24, for S3 is 7.07 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.
20 ----- 5.735
19 ----- -0.255
18 ----- -6.189
17 ----- -6.662
16 -^-v- -6.279
15 -^-v- -6.960
14 -^-v- -6.987
13 -^-v- -13.35
12 -^-v- -14.47
11 -^-v- -14.56
10 -^-v- -16.81
9 -^-v- -20.69
8 -^-v- -34.58
7 -^-v- -155.6
6 -^-v- -156.1
5 -^-v- -156.1
4 -^-v- -208.8
3 -^-v- -381.8
2 -^-v- -660.8
1 -^-v- -2388.
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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 = -552.5731094686 Hartrees
* Note: Isomers SNF
and NSF are lower
in energy.
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