F3H7
\ /
H5 - C1 - C2 - F8
/ \
H4H6
Tell me about atomic charges, the dipole moment, bond lengths, angles, bond orders,
or molecular orbital energies.
Tell me about the best Lewis structure.

Atomic Charges and Dipole Moment

C1 charge= 0.080
C2 charge= 0.095
F3 charge=-0.246
H4 charge= 0.063
H5 charge= 0.099
H6 charge= 0.060
H7 charge= 0.096
F8 charge=-0.248
with a dipole moment of 2.95699 Debye

Bond Lengths:

between C1 and C2: distance=1.512 ang___ between C1 and F3: distance=1.415 ang___
between C1 and H4: distance=1.107 ang___ between C1 and H5: distance=1.106 ang___
between C2 and H6: distance=1.107 ang___ between C2 and H7: distance=1.106 ang___
between C2 and F8: distance=1.416 ang___

Bond Angles:

for F3-C1-C2: angle=111.0 deg___ for H4-C1-C2: angle=109.5 deg___
for H5-C1-C2: angle=110.9 deg___ for H6-C2-C1: angle=109.5 deg___
for H7-C2-C1: angle=110.8 deg___ for F8-C2-C1: angle=111.1 deg___

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Bond Orders (Mulliken):

between C1 and C2: order=0.856___ between C1 and F3: order=0.809___
between C1 and H4: order=0.985___ between C1 and H5: order=0.987___
between C2 and H6: order=0.985___ between C2 and H7: order=0.987___
between C2 and F8: order=0.809___

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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 C1-C2 with 1.9952 electrons
__has 50.00% C 1 character in a sp2.41 hybrid
__has 50.00% C 2 character in a sp2.41 hybrid

2. A bonding orbital for C1-F3 with 1.9970 electrons
__has 27.74% C 1 character in a s0.77 p3 hybrid
__has 72.26% F 3 character in a sp2.89 hybrid

3. A bonding orbital for C1-H4 with 1.9853 electrons
__has 57.90% C 1 character in a sp3.01 hybrid
__has 42.10% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9887 electrons
__has 58.66% C 1 character in a sp2.89 hybrid
__has 41.34% H 5 character in a s orbital

5. A bonding orbital for C2-H6 with 1.9854 electrons
__has 57.90% C 2 character in a sp3.01 hybrid
__has 42.10% H 6 character in a s orbital

6. A bonding orbital for C2-H7 with 1.9886 electrons
__has 58.66% C 2 character in a sp2.89 hybrid
__has 41.34% H 7 character in a s orbital

7. A bonding orbital for C2-F8 with 1.9970 electrons
__has 27.73% C 2 character in a s0.77 p3 hybrid
__has 72.27% F 8 character in a sp2.89 hybrid

12. A lone pair orbital for F3 with 1.9953 electrons
__made from a s orbital

13. A lone pair orbital for F3 with 1.9804 electrons
__made from a p-pi orbital ( 99.98% p)

14. A lone pair orbital for F3 with 1.9786 electrons
__made from a p3 hybrid

15. A lone pair orbital for F8 with 1.9953 electrons
__made from a s orbital

16. A lone pair orbital for F8 with 1.9805 electrons
__made from a p-pi orbital ( 99.98% p)

17. A lone pair orbital for F8 with 1.9787 electrons
__made from a p3 hybrid

-With core pairs on: C 1 C 2 F 3 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 bonding donor orbital, 3, for C1-H4 with the antibonding acceptor orbital, 120, for C2-F8 is 22.3 kJ/mol.

The interaction of bonding donor orbital, 5, for C2-H6 with the antibonding acceptor orbital, 115, for C1-F3 is 22.3 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for F3 with the antibonding acceptor orbital, 117, for C1-H5 is 30.1 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for F3 with the antibonding acceptor orbital, 114, for C1-C2 is 30.6 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for F8 with the antibonding acceptor orbital, 119, for C2-H7 is 29.9 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for F8 with the antibonding acceptor orbital, 114, for C1-C2 is 30.7 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.

21 ----- 1.762
20 ----- 1.732

19 ----- 0.862

18 ----- 0.289


17 -^-v- -8.037
16 -^-v- -8.337 15 -^-v- -8.397

14 -^-v- -9.396

13 -^-v- -11.19
12 -^-v- -11.43
11 -^-v- -12.24
10 -^-v- -12.93 9 -^-v- -12.95

8 -^-v- -15.83

7 -^-v- -19.21

6 -^-v- -29.37 5 -^-v- -29.64


4 -^-v- -268.7 3 -^-v- -268.7


2 -^-v- -655.4 1 -^-v- -655.4

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