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 1.9546 electrons
__has 9.66% P 1 character in a s0.49 p3 d1.70 hybrid
__has 90.34% F 2 character in a s0.72 p3 hybrid
2. A bonding orbital for P1-F3 with 1.9718 electrons
__has 15.02% P 1 character in a s0.36 p3 d0.43 hybrid
__has 84.98% F 3 character in a s0.90 p3 hybrid
3. A bonding orbital for P1-F4 with 1.9698 electrons
__has 14.96% P 1 character in a s0.38 p3 d0.47 hybrid
__has 85.04% F 4 character in a s0.91 p3 hybrid
4. A bonding orbital for P1-F5 with 1.9545 electrons
__has 9.68% P 1 character in a s0.49 p3 d1.70 hybrid
__has 90.32% F 5 character in a s0.72 p3 hybrid
14. A lone pair orbital for P1 with 1.9915 electrons
__made from a sp0.36 hybrid
15. A lone pair orbital for F2 with 1.9970 electrons
__made from a sp0.29 hybrid
16. A lone pair orbital for F2 with 1.9898 electrons
__made from a s0.11 p3 hybrid
17. A lone pair orbital for F2 with 1.9814 electrons
__made from a p3 hybrid
18. A lone pair orbital for F3 with 1.9956 electrons
__made from a sp0.31 hybrid
19. A lone pair orbital for F3 with 1.9826 electrons
__made from a p-pi orbital ( 99.98% p)
20. A lone pair orbital for F3 with 1.9744 electrons
__made from a p3 hybrid
21. A lone pair orbital for F4 with 1.9954 electrons
__made from a sp0.31 hybrid
22. A lone pair orbital for F4 with 1.9829 electrons
__made from a p-pi orbital ( 99.98% p)
23. A lone pair orbital for F4 with 1.9733 electrons
__made from a p3 hybrid
24. A lone pair orbital for F5 with 1.9970 electrons
__made from a sp0.29 hybrid
25. A lone pair orbital for F5 with 1.9897 electrons
__made from a s0.11 p3 hybrid
26. A lone pair orbital for F5 with 1.9814 electrons
__made from a p-pi orbital ( 99.99% p)
-With core pairs on: P 1 P 1 P 1 P 1 P 1 F 2 F 3 F 4 F 5 -
Top of page.
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, 125, for P1-F3 is 52.1 kJ/mol.
The interaction of bonding donor orbital, 1, for P1-F2 with
the antibonding acceptor orbital, 126, for P1-F4 is 56.4 kJ/mol.
The interaction of bonding donor orbital, 1, for P1-F2 with
the antibonding acceptor orbital, 127, for P1-F5 is 148. kJ/mol.
The interaction of bonding donor orbital, 2, for P1-F3 with
the antibonding acceptor orbital, 124, for P1-F2 is 68.0 kJ/mol.
The interaction of bonding donor orbital, 2, for P1-F3 with
the antibonding acceptor orbital, 127, for P1-F5 is 68.3 kJ/mol.
The interaction of bonding donor orbital, 3, for P1-F4 with
the antibonding acceptor orbital, 124, for P1-F2 is 74.3 kJ/mol.
The interaction of bonding donor orbital, 3, for P1-F4 with
the antibonding acceptor orbital, 127, for P1-F5 is 74.3 kJ/mol.
The interaction of bonding donor orbital, 4, for P1-F5 with
the antibonding acceptor orbital, 124, for P1-F2 is 148. kJ/mol.
The interaction of bonding donor orbital, 4, for P1-F5 with
the antibonding acceptor orbital, 125, for P1-F3 is 52.5 kJ/mol.
The interaction of bonding donor orbital, 4, for P1-F5 with
the antibonding acceptor orbital, 126, for P1-F4 is 56.5 kJ/mol.
The interaction of lone pair donor orbital, 15, for F2 with
the antibonding acceptor orbital, 127, for P1-F5 is 25.2 kJ/mol.
The interaction of the third lone pair donor orbital, 20, for F3 with
the antibonding acceptor orbital, 126, for P1-F4 is 35.6 kJ/mol.
The interaction of the third lone pair donor orbital, 23, for F4 with
the antibonding acceptor orbital, 125, for P1-F3 is 37.7 kJ/mol.
The interaction of lone pair donor orbital, 24, for F5 with
the antibonding acceptor orbital, 124, for P1-F2 is 25.4 kJ/mol.
Top of page.
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.
30 ----- 9.976
29 ----- 6.263
28 ----- 5.522
27 ----- 3.953
26 -^-v- -1.019
25 -^-v- -2.968
24 -^-v- -3.090
23 -^-v- -3.344
22 -^-v- -3.463
21 -^-v- -4.506
20 -^-v- -4.658
19 -^-v- -5.036
18 -^-v- -5.247
17 -^-v- -6.333
16 -^-v- -6.798
15 -^-v- -7.473
14 -^-v- -10.54
13 -^-v- -21.92
12 -^-v- -22.06
11 -^-v- -23.86
10 -^-v- -24.69
9 -^-v- -120.6
8 -^-v- -120.8
7 -^-v- -120.9
6 -^-v- -168.3
5 -^-v- -648.7 4 -^-v- -648.7
3 -^-v- -650.4 2 -^-v- -650.4
1 -^-v- -2066.
Top of page.
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 = -741.1086875295 Hartrees
Top of page.
-> Return to Molecular Structure Page.
-> Return to Chemistry Home Page