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 C1-C2 with 1.9841 electrons
__has 50.01% C 1 character in a sp2.59 hybrid
__has 49.99% C 2 character in a sp2.60 hybrid
2. A bonding orbital for C1-F3 with 1.9946 electrons
__has 29.35% C 1 character in a s0.94 p3 hybrid
__has 70.65% F 3 character in a sp2.82 hybrid
3. A bonding orbital for C1-Cl4 with 1.9872 electrons
__has 47.56% C 1 character in a sp2.96 hybrid
__has 52.44% Cl 4 character in a s0.40 p3 hybrid
4. A bonding orbital for C1-F5 with 1.9939 electrons
__has 29.40% C 1 character in a s0.93 p3 hybrid
__has 70.60% F 5 character in a sp2.87 hybrid
5. A bonding orbital for C2-F6 with 1.9945 electrons
__has 29.36% C 2 character in a s0.94 p3 hybrid
__has 70.64% F 6 character in a sp2.83 hybrid
6. A bonding orbital for C2-Cl7 with 1.9872 electrons
__has 47.60% C 2 character in a sp2.96 hybrid
__has 52.40% Cl 7 character in a s0.40 p3 hybrid
7. A bonding orbital for C2-F8 with 1.9939 electrons
__has 29.39% C 2 character in a s0.93 p3 hybrid
__has 70.61% F 8 character in a sp2.86 hybrid
24. A lone pair orbital for F3 with 1.9899 electrons
__made from a sp0.36 hybrid
25. A lone pair orbital for F3 with 1.9617 electrons
__made from a p3 hybrid
26. A lone pair orbital for F3 with 1.9550 electrons
__made from a p3 hybrid
27. A lone pair orbital for Cl4 with 1.9968 electrons
__made from a sp0.13 hybrid
28. A lone pair orbital for Cl4 with 1.9655 electrons
__made from a p-pi orbital ( 99.95% p)
29. A lone pair orbital for Cl4 with 1.9630 electrons
__made from a p-pi orbital ( 99.95% p)
30. A lone pair orbital for F5 with 1.9901 electrons
__made from a sp0.35 hybrid
31. A lone pair orbital for F5 with 1.9619 electrons
__made from a p3 hybrid
32. A lone pair orbital for F5 with 1.9557 electrons
__made from a p3 hybrid
33. A lone pair orbital for F6 with 1.9900 electrons
__made from a sp0.36 hybrid
34. A lone pair orbital for F6 with 1.9619 electrons
__made from a p3 hybrid
35. A lone pair orbital for F6 with 1.9551 electrons
__made from a p3 hybrid
36. A lone pair orbital for Cl7 with 1.9968 electrons
__made from a sp0.13 hybrid
37. A lone pair orbital for Cl7 with 1.9654 electrons
__made from a p-pi orbital ( 99.95% p)
38. A lone pair orbital for Cl7 with 1.9630 electrons
__made from a p-pi orbital ( 99.95% p)
39. A lone pair orbital for F8 with 1.9900 electrons
__made from a sp0.36 hybrid
40. A lone pair orbital for F8 with 1.9619 electrons
__made from a p3 hybrid
41. A lone pair orbital for F8 with 1.9555 electrons
__made from a p3 hybrid
-With core pairs on: C 1 C 2 F 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 4 F 5 F 6 Cl 7 Cl 7 Cl 7 Cl 7 Cl 7 F 8 -
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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, 25, for F3 with
the antibonding acceptor orbital, 200, for C1-C2 is 42.7 kJ/mol.
The interaction of the second lone pair donor orbital, 25, for F3 with
the antibonding acceptor orbital, 202, for C1-Cl4 is 33.6 kJ/mol.
The interaction of the third lone pair donor orbital, 26, for F3 with
the antibonding acceptor orbital, 202, for C1-Cl4 is 27.9 kJ/mol.
The interaction of the third lone pair donor orbital, 26, for F3 with
the antibonding acceptor orbital, 203, for C1-F5 is 75.0 kJ/mol.
The interaction of the second lone pair donor orbital, 28, for Cl4 with
the antibonding acceptor orbital, 200, for C1-C2 is 26.9 kJ/mol.
The interaction of the second lone pair donor orbital, 28, for Cl4 with
the antibonding acceptor orbital, 203, for C1-F5 is 22.3 kJ/mol.
The interaction of the third lone pair donor orbital, 29, for Cl4 with
the antibonding acceptor orbital, 201, for C1-F3 is 42.2 kJ/mol.
The interaction of the third lone pair donor orbital, 29, for Cl4 with
the antibonding acceptor orbital, 203, for C1-F5 is 24.9 kJ/mol.
The interaction of the second lone pair donor orbital, 31, for F5 with
the antibonding acceptor orbital, 200, for C1-C2 is 39.2 kJ/mol.
The interaction of the second lone pair donor orbital, 31, for F5 with
the antibonding acceptor orbital, 202, for C1-Cl4 is 36.3 kJ/mol.
The interaction of the third lone pair donor orbital, 32, for F5 with
the antibonding acceptor orbital, 201, for C1-F3 is 75.7 kJ/mol.
The interaction of the third lone pair donor orbital, 32, for F5 with
the antibonding acceptor orbital, 202, for C1-Cl4 is 23.6 kJ/mol.
The interaction of the second lone pair donor orbital, 34, for F6 with
the antibonding acceptor orbital, 200, for C1-C2 is 42.4 kJ/mol.
The interaction of the second lone pair donor orbital, 34, for F6 with
the antibonding acceptor orbital, 205, for C2-Cl7 is 33.8 kJ/mol.
The interaction of the third lone pair donor orbital, 35, for F6 with
the antibonding acceptor orbital, 205, for C2-Cl7 is 27.3 kJ/mol.
The interaction of the third lone pair donor orbital, 35, for F6 with
the antibonding acceptor orbital, 206, for C2-F8 is 75.1 kJ/mol.
The interaction of the second lone pair donor orbital, 37, for Cl7 with
the antibonding acceptor orbital, 200, for C1-C2 is 26.9 kJ/mol.
The interaction of the second lone pair donor orbital, 37, for Cl7 with
the antibonding acceptor orbital, 206, for C2-F8 is 23.1 kJ/mol.
The interaction of the third lone pair donor orbital, 38, for Cl7 with
the antibonding acceptor orbital, 204, for C2-F6 is 42.8 kJ/mol.
The interaction of the third lone pair donor orbital, 38, for Cl7 with
the antibonding acceptor orbital, 206, for C2-F8 is 24.1 kJ/mol.
The interaction of the second lone pair donor orbital, 40, for F8 with
the antibonding acceptor orbital, 200, for C1-C2 is 39.2 kJ/mol.
The interaction of the second lone pair donor orbital, 40, for F8 with
the antibonding acceptor orbital, 205, for C2-Cl7 is 36.2 kJ/mol.
The interaction of the third lone pair donor orbital, 41, for F8 with
the antibonding acceptor orbital, 204, for C2-F6 is 76.1 kJ/mol.
The interaction of the third lone pair donor orbital, 41, for F8 with
the antibonding acceptor orbital, 205, for C2-Cl7 is 23.9 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.
45 ----- 0.147
44 ----- -0.363
43 ----- -1.801
42 ----- -2.091
41 -^-v- -8.520
40 -^-v- -8.699
39 -^-v- -8.930
38 -^-v- -9.082
37 -^-v- -9.766
36 -^-v- -10.93
35 -^-v- -10.95
34 -^-v- -11.13
33 -^-v- -11.43
32 -^-v- -11.59
31 -^-v- -11.70
30 -^-v- -12.29
29 -^-v- -14.02
28 -^-v- -14.39
27 -^-v- -15.24
26 -^-v- -15.58
25 -^-v- -15.77
24 -^-v- -17.13
23 -^-v- -19.29
22 -^-v- -22.29
21 -^-v- -22.99
20 -^-v- -31.24
19 -^-v- -31.38
18 -^-v- -32.69
17 -^-v- -33.25
16 -^-v- -191.4 15 -^-v- -191.4 14 -^-v- -191.4 13 -^-v- -191.4
12 -^-v- -191.8 11 -^-v- -191.8
10 -^-v- -249.8 9 -^-v- -249.8
8 -^-v- -273.7 7 -^-v- -273.7
6 -^-v- -657.6 5 -^-v- -657.6
4 -^-v- -657.6 3 -^-v- -657.6
2 -^-v- -2731. 1 -^-v- -2731.
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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 = -1396.2504805896 Hartrees
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