## CH3CH2F+•, ethylfluoride radical cation

 H3 H8 F7 \ | / H5 - C1 - C2 / \ H4 H6
The ion charge is 1. The multiplicity is 2.

## Atomic Charges and Dipole Moment

C1 charge=-0.511
C2 charge= 0.265
H3 charge= 0.292
H4 charge= 0.292
H5 charge= 0.232
H6 charge= 0.234
F7 charge=-0.037
H8 charge= 0.231
with a dipole moment of 3.80059 Debye

## Bond Lengths:

between C1 and C2: distance=1.460 ang___ between C1 and H3: distance=1.131 ang___
between C1 and H4: distance=1.127 ang___ between C1 and H5: distance=1.102 ang___
between C2 and H6: distance=1.160 ang___ between C2 and F7: distance=1.349 ang___
between C2 and H8: distance=1.160 ang___

## Bond Angles:

for H3-C1-C2: angle=112.0 deg___ for H4-C1-C2: angle=112.0 deg___
for H5-C1-C2: angle=112.6 deg___ for H6-C2-C1: angle=115.7 deg___
for F7-C2-C1: angle=118.3 deg___ for H8-C2-C1: angle=115.6 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=0.994___ between C1 and H3: order=0.864___
between C1 and H4: order=0.877___ between C1 and H5: order=0.924___
between C2 and H6: order=0.702___ between C2 and F7: order=1.037___
between C2 and H8: order=0.702___

## 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. 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 C1-C2 with 0.9992 electrons
__has 46.47% C 1 character in a sp2.63 hybrid
__has 53.53% C 2 character in a sp1.68 hybrid

2. A bonding orbital for C1-H3 with 0.9928 electrons
__has 62.60% C 1 character in a s0.89 p3 hybrid
__has 37.40% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 0.9928 electrons
__has 62.91% C 1 character in a s0.92 p3 hybrid
__has 37.09% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 0.9911 electrons
__has 63.14% C 1 character in a sp2.79 hybrid
__has 36.86% H 5 character in a s orbital

5. A bonding orbital for C2-H6 with 0.9948 electrons
__has 60.48% C 2 character in a s0.75 p3 hybrid
__has 39.52% H 6 character in a s orbital

6. A bonding orbital for C2-F7 with 0.9986 electrons
__has 28.79% C 2 character in a s0.89 p3 hybrid
__has 71.21% F 7 character in a sp2.74 hybrid

7. A bonding orbital for C2-H8 with 0.9948 electrons
__has 60.47% C 2 character in a s0.75 p3 hybrid
__has 39.53% H 8 character in a s orbital

11. A lone pair orbital for F7 with 0.9965 electrons
__made from a sp0.36 hybrid

12. A lone pair orbital for F7 with 0.9879 electrons
__made from a p3 hybrid

13. A lone pair orbital for F7 with 0.9865 electrons
__made from a p-pi orbital ( 99.97% p)

-With core pairs on: C 1 C 2 F 7 -

#### Up Electrons

1. A bonding orbital for C1-C2 with 0.9992 electrons
__has 47.91% C 1 character in a sp2.57 hybrid
__has 52.09% C 2 character in a sp1.67 hybrid

2. A bonding orbital for C1-H3 with 0.9209 electrons
__has 67.03% C 1 character in a s0.88 p3 hybrid
__has 32.97% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 0.9328 electrons
__has 66.61% C 1 character in a s0.89 p3 hybrid
__has 33.39% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 0.9909 electrons
__has 63.10% C 1 character in a sp2.76 hybrid
__has 36.90% H 5 character in a s orbital

5. A bonding orbital for C2-F7 with 0.9989 electrons
__has 28.92% C 2 character in a s0.90 p3 hybrid
__has 71.08% F 7 character in a sp2.59 hybrid

6. A bonding orbital for C2-H8 with 0.8412 electrons
__has 79.90% C 2 character in a sp1.51 hybrid
__has 20.10% H 8 character in a s orbital

10. A lone pair orbital for C2 with 0.2353 electrons
__made from a p3 hybrid

11. A lone pair orbital for H6 with 0.1818 electrons
__made from a s orbital

12. A lone pair orbital for F7 with 0.9963 electrons
__made from a sp0.39 hybrid

13. A lone pair orbital for F7 with 0.9887 electrons
__made from a p3 hybrid

14. A lone pair orbital for F7 with 0.8650 electrons
__made from a p-pi orbital ( 99.95% p)

-With core pairs on: C 1 C 2 F 7 -

#### 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, 2, for C1-H3 with the lone pair acceptor orbital, 10, for C2 is 59.3 kJ/mol.

The interaction of bonding donor orbital, 3, for C1-H4 with the lone pair acceptor orbital, 10, for C2 is 44.8 kJ/mol.

The interaction of lone pair donor orbital, 10, for C2 with the antibonding acceptor orbital, 102, for C2-H8 is 59.5 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for F7 with the lone pair acceptor orbital, 10, for C2 is 219. kJ/mol.

The interaction of bonding donor orbital, 1, for C1-C2 with the lone pair acceptor orbital, 11, for H6 is 13.8 kJ/mol.

The interaction of bonding donor orbital, 5, for C2-F7 with the lone pair acceptor orbital, 11, for H6 is 3.93 kJ/mol.

The interaction of bonding donor orbital, 6, for C2-H8 with the lone pair acceptor orbital, 11, for H6 is 535. kJ/mol.

The interaction of lone pair donor orbital, 10, for C2 with the lone pair acceptor orbital, 11, for H6 is 487. kJ/mol.

The interaction of lone pair donor orbital, 11, for H6 with the antibonding acceptor orbital, 102, for C2-H8 is 27.6 kJ/mol.

## 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.

17 ----- -3.876

16 ----- -4.786 15 ----- -4.796

14 ----- -5.558

13 -^--- -15.12

12 -^-v- -16.15

11 -^-v- -16.89
10 -^-v- -16.93

9 -^-v- -19.04

8 -^-v- -19.97

7 -^-v- -20.68

6 -^-v- -23.34

5 -^-v- -26.72

4 -^-v- -38.10

3 -^-v- -273.6

2 -^-v- -276.8

1 -^-v- -663.8

## 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 = -178.7140768876 Hartrees

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