PF5

F6F3
\ |
F4 - P1 - F2
|
F5
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

Atomic Charges and Dipole Moment

P1 charge= 1.149
F2 charge=-0.191
F3 charge=-0.288
F4 charge=-0.191
F5 charge=-0.286
F6 charge=-0.191
with a dipole moment of 0.03778 Debye

Bond Lengths:

between P1 and F2: distance=1.583 ang___ between P1 and F3: distance=1.617 ang___
between P1 and F4: distance=1.586 ang___ between P1 and F5: distance=1.619 ang___
between P1 and F6: distance=1.583 ang___ between F3 and F5: distance=3.236 ang___

Bond Angles:

for F3-P1-F2: angle=90.16 deg___ for F4-P1-F2: angle=121.0 deg___
for F5-P1-F2: angle=90.42 deg___ for F6-P1-F2: angle=117.6 deg___

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Bond Orders (Mulliken):

between P1 and F2: order=1.074___ between P1 and F3: order=0.898___
between P1 and F4: order=1.073___ between P1 and F5: order=0.905___
between P1 and F6: order=1.074___ between F3 and F5: order=0.054___

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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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