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 P1-F2 with 1.9627 electrons
__has 18.08% P 1 character in a s0.97 p3 d0.63 hybrid
__has 81.92% F 2 character in a s0.92 p3 hybrid
2. A bonding orbital for P1-F3 with 1.9322 electrons
__has 15.79% P 1 character in a sp2.74 d1.74 hybrid
__has 84.21% F 3 character in a s0.88 p3 hybrid
3. A bonding orbital for P1-F4 with 1.9603 electrons
__has 18.00% P 1 character in a s0.99 p3 d0.70 hybrid
__has 82.00% F 4 character in a s0.90 p3 hybrid
4. A bonding orbital for P1-F5 with 1.9319 electrons
__has 15.88% P 1 character in a sp2.73 d1.73 hybrid
__has 84.12% F 5 character in a s0.87 p3 hybrid
5. A bonding orbital for P1-F6 with 1.9625 electrons
__has 18.09% P 1 character in a s0.97 p3 d0.63 hybrid
__has 81.91% F 6 character in a s0.92 p3 hybrid
16. A lone pair orbital for F2 with 1.9891 electrons
__made from a sp0.30 hybrid
17. A lone pair orbital for F2 with 1.9780 electrons
__made from a p-pi orbital ( 99.96% p)
18. A lone pair orbital for F2 with 1.9454 electrons
__made from a p3 hybrid
19. A lone pair orbital for F3 with 1.9902 electrons
__made from a sp0.29 hybrid
20. A lone pair orbital for F3 with 1.9738 electrons
__made from a p-pi orbital ( 99.96% p)
21. A lone pair orbital for F3 with 1.9719 electrons
__made from a p-pi orbital ( 99.97% p)
22. A lone pair orbital for F4 with 1.9891 electrons
__made from a sp0.30 hybrid
23. A lone pair orbital for F4 with 1.9791 electrons
__made from a p3 hybrid
24. A lone pair orbital for F4 with 1.9440 electrons
__made from a p-pi orbital ( 99.96% p)
25. A lone pair orbital for F5 with 1.9902 electrons
__made from a sp0.29 hybrid
26. A lone pair orbital for F5 with 1.9733 electrons
__made from a p3 hybrid
27. A lone pair orbital for F5 with 1.9719 electrons
__made from a p-pi orbital ( 99.97% p)
28. A lone pair orbital for F6 with 1.9891 electrons
__made from a sp0.30 hybrid
29. A lone pair orbital for F6 with 1.9781 electrons
__made from a p-pi orbital ( 99.96% p)
30. A lone pair orbital for F6 with 1.9454 electrons
__made from a p3 hybrid
147. A antibonding orbital for P1-F2 with 0.1060 electrons
__has 81.92% P 1 character in a s0.97 p3 d0.63 hybrid
__has 18.08% F 2 character in a s0.92 p3 hybrid
149. A antibonding orbital for P1-F4 with 0.1053 electrons
__has 82.00% P 1 character in a s0.99 p3 d0.70 hybrid
__has 18.00% F 4 character in a s0.90 p3 hybrid
151. A antibonding orbital for P1-F6 with 0.1060 electrons
__has 81.91% P 1 character in a s0.97 p3 d0.63 hybrid
__has 18.09% F 6 character in a s0.92 p3 hybrid
-With core pairs on: P 1 P 1 P 1 P 1 P 1 F 2 F 3 F 4 F 5 F 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 P1-F2 with
the antibonding acceptor orbital, 148, for P1-F3 is 104. kJ/mol.
The interaction of bonding donor orbital, 1, for P1-F2 with
the antibonding acceptor orbital, 150, for P1-F5 is 103. kJ/mol.
The interaction of bonding donor orbital, 2, for P1-F3 with
the antibonding acceptor orbital, 147, for P1-F2 is 99.3 kJ/mol.
The interaction of bonding donor orbital, 2, for P1-F3 with
the antibonding acceptor orbital, 149, for P1-F4 is 106. kJ/mol.
The interaction of bonding donor orbital, 2, for P1-F3 with
the antibonding acceptor orbital, 150, for P1-F5 is 128. kJ/mol.
The interaction of bonding donor orbital, 2, for P1-F3 with
the antibonding acceptor orbital, 151, for P1-F6 is 99.5 kJ/mol.
The interaction of bonding donor orbital, 3, for P1-F4 with
the antibonding acceptor orbital, 148, for P1-F3 is 113. kJ/mol.
The interaction of bonding donor orbital, 3, for P1-F4 with
the antibonding acceptor orbital, 150, for P1-F5 is 111. kJ/mol.
The interaction of bonding donor orbital, 4, for P1-F5 with
the antibonding acceptor orbital, 147, for P1-F2 is 99.9 kJ/mol.
The interaction of bonding donor orbital, 4, for P1-F5 with
the antibonding acceptor orbital, 148, for P1-F3 is 128. kJ/mol.
The interaction of bonding donor orbital, 4, for P1-F5 with
the antibonding acceptor orbital, 149, for P1-F4 is 105. kJ/mol.
The interaction of bonding donor orbital, 4, for P1-F5 with
the antibonding acceptor orbital, 151, for P1-F6 is 100. kJ/mol.
The interaction of bonding donor orbital, 5, for P1-F6 with
the antibonding acceptor orbital, 148, for P1-F3 is 104. kJ/mol.
The interaction of bonding donor orbital, 5, for P1-F6 with
the antibonding acceptor orbital, 150, for P1-F5 is 104. kJ/mol.
The interaction of the second lone pair donor orbital, 17, for F2 with
the antibonding acceptor orbital, 148, for P1-F3 is 24.3 kJ/mol.
The interaction of the second lone pair donor orbital, 17, for F2 with
the antibonding acceptor orbital, 150, for P1-F5 is 23.9 kJ/mol.
The interaction of the third lone pair donor orbital, 18, for F2 with
the antibonding acceptor orbital, 149, for P1-F4 is 42.7 kJ/mol.
The interaction of the third lone pair donor orbital, 18, for F2 with
the antibonding acceptor orbital, 151, for P1-F6 is 44.8 kJ/mol.
The interaction of lone pair donor orbital, 19, for F3 with
the antibonding acceptor orbital, 150, for P1-F5 is 50.2 kJ/mol.
The interaction of the second lone pair donor orbital, 20, for F3 with
the antibonding acceptor orbital, 149, for P1-F4 is 32.4 kJ/mol.
The interaction of the third lone pair donor orbital, 21, for F3 with
the antibonding acceptor orbital, 147, for P1-F2 is 26.1 kJ/mol.
The interaction of the third lone pair donor orbital, 21, for F3 with
the antibonding acceptor orbital, 151, for P1-F6 is 25.1 kJ/mol.
The interaction of the second lone pair donor orbital, 23, for F4 with
the antibonding acceptor orbital, 148, for P1-F3 is 23.5 kJ/mol.
The interaction of the second lone pair donor orbital, 23, for F4 with
the antibonding acceptor orbital, 150, for P1-F5 is 22.7 kJ/mol.
The interaction of the third lone pair donor orbital, 24, for F4 with
the antibonding acceptor orbital, 147, for P1-F2 is 43.4 kJ/mol.
The interaction of the third lone pair donor orbital, 24, for F4 with
the antibonding acceptor orbital, 151, for P1-F6 is 43.3 kJ/mol.
The interaction of lone pair donor orbital, 25, for F5 with
the antibonding acceptor orbital, 148, for P1-F3 is 50.2 kJ/mol.
The interaction of the second lone pair donor orbital, 26, for F5 with
the antibonding acceptor orbital, 149, for P1-F4 is 32.7 kJ/mol.
The interaction of the third lone pair donor orbital, 27, for F5 with
the antibonding acceptor orbital, 147, for P1-F2 is 26.7 kJ/mol.
The interaction of the third lone pair donor orbital, 27, for F5 with
the antibonding acceptor orbital, 151, for P1-F6 is 24.4 kJ/mol.
The interaction of the second lone pair donor orbital, 29, for F6 with
the antibonding acceptor orbital, 148, for P1-F3 is 24.2 kJ/mol.
The interaction of the second lone pair donor orbital, 29, for F6 with
the antibonding acceptor orbital, 150, for P1-F5 is 23.9 kJ/mol.
The interaction of the third lone pair donor orbital, 30, for F6 with
the antibonding acceptor orbital, 147, for P1-F2 is 44.7 kJ/mol.
The interaction of the third lone pair donor orbital, 30, for F6 with
the antibonding acceptor orbital, 149, for P1-F4 is 42.5 kJ/mol.
The interaction of antibonding donor orbital, 147, for P1-F2 with
the antibonding acceptor orbital, 148, for P1-F3 is 74.0 kJ/mol.
The interaction of antibonding donor orbital, 147, for P1-F2 with
the antibonding acceptor orbital, 150, for P1-F5 is 76.4 kJ/mol.
The interaction of antibonding donor orbital, 149, for P1-F4 with
the antibonding acceptor orbital, 148, for P1-F3 is 82.8 kJ/mol.
The interaction of antibonding donor orbital, 149, for P1-F4 with
the antibonding acceptor orbital, 150, for P1-F5 is 88.5 kJ/mol.
The interaction of antibonding donor orbital, 151, for P1-F6 with
the antibonding acceptor orbital, 148, for P1-F3 is 74.8 kJ/mol.
The interaction of antibonding donor orbital, 151, for P1-F6 with
the antibonding acceptor orbital, 150, for P1-F5 is 76.9 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.
34 ----- 2.560
33 ----- 0.088
32 ----- -0.221
31 ----- -2.431
30 -^-v- -10.33
29 -^-v- -10.41
28 -^-v- -10.99 27 -^-v- -10.99
26 -^-v- -11.46
25 -^-v- -11.88
24 -^-v- -12.62
23 -^-v- -12.92
22 -^-v- -12.96
21 -^-v- -13.23
20 -^-v- -13.29
19 -^-v- -15.15
18 -^-v- -15.52
17 -^-v- -15.54
16 -^-v- -18.25
15 -^-v- -30.17
14 -^-v- -30.98
13 -^-v- -31.86 12 -^-v- -31.87
11 -^-v- -33.50
10 -^-v- -130.1
9 -^-v- -130.3
8 -^-v- -130.3
7 -^-v- -177.7
6 -^-v- -656.8
5 -^-v- -656.9
4 -^-v- -657.9
3 -^-v- -657.9 2 -^-v- -657.9
1 -^-v- -2076.
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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 = -840.9426884065 Hartrees
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