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 1.9817 electrons
__has 50.92% C 1 character in a sp2.97 hybrid
__has 49.08% C 2 character in a sp2.55 hybrid
2. A bonding orbital for C1-C9 with 1.9854 electrons
__has 51.11% C 1 character in a s0.99 p3 hybrid
__has 48.89% C 9 character in a sp2.43 hybrid
3. A bonding orbital for C1-C13 with 1.9839 electrons
__has 51.31% C 1 character in a sp2.99 hybrid
__has 48.69% C13 character in a sp2.43 hybrid
4. A bonding orbital for C1-C17 with 1.9854 electrons
__has 51.11% C 1 character in a s0.99 p3 hybrid
__has 48.89% C17 character in a sp2.43 hybrid
5. A bonding orbital for C2-C3 with 1.9926 electrons
__has 50.17% C 2 character in a sp2.54 hybrid
__has 49.83% C 3 character in a sp2.37 hybrid
6. A bonding orbital for C2-H7 with 1.9840 electrons
__has 58.70% C 2 character in a s0.84 p3 hybrid
__has 41.30% H 7 character in a s orbital
7. A bonding orbital for C2-H8 with 1.9840 electrons
__has 58.71% C 2 character in a s0.84 p3 hybrid
__has 41.29% H 8 character in a s orbital
8. A bonding orbital for C3-H4 with 1.9914 electrons
__has 59.18% C 3 character in a s0.91 p3 hybrid
__has 40.82% H 4 character in a s orbital
9. A bonding orbital for C3-H5 with 1.9915 electrons
__has 58.99% C 3 character in a s0.92 p3 hybrid
__has 41.01% H 5 character in a s orbital
10. A bonding orbital for C3-H6 with 1.9915 electrons
__has 58.99% C 3 character in a s0.92 p3 hybrid
__has 41.01% H 6 character in a s orbital
11. A bonding orbital for C9-H10 with 1.9919 electrons
__has 59.07% C 9 character in a s0.92 p3 hybrid
__has 40.93% H10 character in a s orbital
12. A bonding orbital for C9-H11 with 1.9921 electrons
__has 59.10% C 9 character in a s0.92 p3 hybrid
__has 40.90% H11 character in a s orbital
13. A bonding orbital for C9-H12 with 1.9918 electrons
__has 59.13% C 9 character in a s0.93 p3 hybrid
__has 40.87% H12 character in a s orbital
14. A bonding orbital for C13-H14 with 1.9918 electrons
__has 59.07% C13 character in a s0.93 p3 hybrid
__has 40.93% H14 character in a s orbital
15. A bonding orbital for C13-H15 with 1.9918 electrons
__has 59.07% C13 character in a s0.93 p3 hybrid
__has 40.93% H15 character in a s orbital
16. A bonding orbital for C13-H16 with 1.9923 electrons
__has 59.04% C13 character in a s0.93 p3 hybrid
__has 40.96% H16 character in a s orbital
17. A bonding orbital for C17-H18 with 1.9921 electrons
__has 59.10% C17 character in a s0.92 p3 hybrid
__has 40.90% H18 character in a s orbital
18. A bonding orbital for C17-H19 with 1.9919 electrons
__has 59.07% C17 character in a s0.92 p3 hybrid
__has 40.93% H19 character in a s orbital
19. A bonding orbital for C17-H20 with 1.9918 electrons
__has 59.13% C17 character in a s0.93 p3 hybrid
__has 40.87% H20 character in a s orbital
-With core pairs on: C 1 C 2 C 3 C 9 C13 C17 -
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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, 7, for C2-H8 with
the antibonding acceptor orbital, 211, for C1-C9 is 20.0 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.
29 ----- 2.007
28 ----- 1.918
27 ----- 1.481
26 ----- 1.108
25 -^-v- -7.372
24 -^-v- -7.527
23 -^-v- -7.566
22 -^-v- -8.102
21 -^-v- -8.530
20 -^-v- -8.562
19 -^-v- -8.938
18 -^-v- -9.097
17 -^-v- -9.593
16 -^-v- -10.20
15 -^-v- -10.60
14 -^-v- -11.09
13 -^-v- -11.15
12 -^-v- -12.71
11 -^-v- -15.05
10 -^-v- -16.56 9 -^-v- -16.57
8 -^-v- -17.92
7 -^-v- -20.18
6 -^-v- -265.8 5 -^-v- -265.8 4 -^-v- -265.8
3 -^-v- -265.8
2 -^-v- -266.0
1 -^-v- -266.6
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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 = -237.1435508456 Hartrees
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