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.
The Lewis structure is built for the up and down electrons,
separately. Note that the up and down structures can be very
different.
Hybridization in the Best Lewis Structure
Down Electrons
1. A bonding orbital for Cl1-F2 with 0.9994 electrons
__has 19.13% Cl 1 character in a p3 d0.07 hybrid
__has 80.87% F 2 character in a s0.37 p3 hybrid
11. A lone pair orbital for Cl1 with 0.9991 electrons
__made from a sp1.03 hybrid
12. A lone pair orbital for Cl1 with 0.9985 electrons
__made from a p3 hybrid
13. A lone pair orbital for Cl1 with 0.9979 electrons
__made from a sp0.97 hybrid
14. A lone pair orbital for F2 with 0.9997 electrons
__made from a sp0.13 hybrid
15. A lone pair orbital for F2 with 0.9993 electrons
__made from a p-pi orbital ( 99.99% p)
16. A lone pair orbital for F2 with 0.9993 electrons
__made from a p3 hybrid
17. A lone pair orbital for F3 with 0.9997 electrons
__made from a sp0.13 hybrid
18. A lone pair orbital for F3 with 0.9993 electrons
__made from a p-pi orbital ( 99.99% p)
19. A lone pair orbital for F3 with 0.9993 electrons
__made from a p3 hybrid
20. A lone pair orbital for F3 with 0.8409 electrons
__made from a s0.37 p3 hybrid
21. A lone pair orbital for F4 with 0.9999 electrons
__made from a s0.06 p3 hybrid
22. A lone pair orbital for F4 with 0.9999 electrons
__made from a s orbital
23. A lone pair orbital for F4 with 0.9994 electrons
__made from a p3 hybrid
24. A lone pair orbital for F4 with 0.9986 electrons
__made from a p3 hybrid
25. A lone pair orbital for F5 with 0.9999 electrons
__made from a s0.06 p3 hybrid
26. A lone pair orbital for F5 with 0.9999 electrons
__made from a s orbital
27. A lone pair orbital for F5 with 0.9994 electrons
__made from a p-pi orbital (100.00% p)
28. A lone pair orbital for F5 with 0.9986 electrons
__made from a p3 hybrid
127. A antibonding orbital for Cl1-F2 with 0.1362 electrons
__has 80.87% Cl 1 character in a p3 d0.07 hybrid
__has 19.13% F 2 character in a s0.37 p3 hybrid
-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 F 2 F 3 F 4 F 5 -
Up Electrons
1. A bonding orbital for Cl1-F2 with 0.9984 electrons
__has 18.13% Cl 1 character in a p3 d0.07 hybrid
__has 81.87% F 2 character in a s0.38 p3 hybrid
2. A bonding orbital for Cl1-F4 with 0.9404 electrons
__has 95.10% Cl 1 character in a p3 hybrid
__has 4.90% F 4 character in a p3 hybrid
12. A lone pair orbital for Cl1 with 0.9983 electrons
__made from a sp0.25 hybrid
13. A lone pair orbital for Cl1 with 0.9110 electrons
__made from a s0.74 p3 hybrid
14. A lone pair orbital for F2 with 0.9996 electrons
__made from a sp0.18 hybrid
15. A lone pair orbital for F2 with 0.9986 electrons
__made from a s0.12 p3 hybrid
16. A lone pair orbital for F2 with 0.9981 electrons
__made from a p3 hybrid
17. A lone pair orbital for F3 with 0.9996 electrons
__made from a sp0.18 hybrid
18. A lone pair orbital for F3 with 0.9985 electrons
__made from a s0.14 p3 hybrid
19. A lone pair orbital for F3 with 0.9981 electrons
__made from a p3 hybrid
20. A lone pair orbital for F3 with 0.8423 electrons
__made from a s0.37 p3 hybrid
21. A lone pair orbital for F4 with 0.9999 electrons
__made from a s orbital
22. A lone pair orbital for F4 with 0.9998 electrons
__made from a p3 hybrid
23. A lone pair orbital for F4 with 0.9992 electrons
__made from a p3 hybrid
24. A lone pair orbital for F5 with 0.9999 electrons
__made from a s orbital
25. A lone pair orbital for F5 with 0.9998 electrons
__made from a p3 hybrid
26. A lone pair orbital for F5 with 0.9991 electrons
__made from a p-pi orbital (100.00% p)
27. A lone pair orbital for F5 with 0.1005 electrons
__made from a p3 hybrid
126. A antibonding orbital for Cl1-F2 with 0.1329 electrons
__has 81.87% Cl 1 character in a p3 d0.07 hybrid
__has 18.13% F 2 character in a s0.38 p3 hybrid
-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 F 2 F 3 F 4 F 5 -
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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 second lone pair donor orbital, 13, for Cl1 with
the antibonding acceptor orbital, 127, for Cl1-F4 is 90.5 kJ/mol.
The interaction of bonding donor orbital, 2, for Cl1-F4 with
the 4th lone pair acceptor orbital, 27, for F5 is 91.5 kJ/mol.
The interaction of lone pair donor orbital, 12, for Cl1 with
the 4th lone pair acceptor orbital, 27, for F5 is 4.89 kJ/mol.
The interaction of the second lone pair donor orbital, 13, for Cl1 with
the 4th lone pair acceptor orbital, 27, for F5 is 72.2 kJ/mol.
The interaction of lone pair donor orbital, 17, for F3 with
the antibonding acceptor orbital, 126, for Cl1-F2 is 28.2 kJ/mol.
The interaction of the second lone pair donor orbital, 18, for F3 with
the antibonding acceptor orbital, 126, for Cl1-F2 is 4.05 kJ/mol.
The interaction of 4th lone pair donor orbital, 20, for F3 with
the antibonding acceptor orbital, 126, for Cl1-F2 is 310. kJ/mol.
The interaction of 4th lone pair donor orbital, 27, for F5 with
the antibonding acceptor orbital, 127, for Cl1-F4 is 18.1 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.
Only the spin up electron orbital energies are given.
32 ----- 11.66
31 ----- 11.32 30 ----- 11.29
29 ----- 0.643
28 -^--- -2.654
27 -^--- -2.739
26 -^-v- -3.460
25 -^-v- -3.519
24 -^-v- -3.537
23 -^-v- -3.717
22 -^-v- -4.251
21 -^-v- -4.631
20 -^-v- -4.966 19 -^-v- -4.975
18 -^-v- -5.082
17 -^-v- -7.171
16 -^-v- -7.235
15 -^-v- -9.036
14 -^-v- -17.21
13 -^-v- -22.03
12 -^-v- -22.10
11 -^-v- -23.69
10 -^-v- -24.14
9 -^-v- -189.4
8 -^-v- -189.4
7 -^-v- -190.0
6 -^-v- -247.8
5 -^-v- -649.6
4 -^-v- -649.6
3 -^-v- -650.7
2 -^-v- -650.8
1 -^-v- -2729.
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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 = -859.6486777186 Hartrees
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