## CH3COF, Acetylfluoride

 H3 F6 \ / H5 - C1 - C2 / \\ H4 O7
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

## Atomic Charges and Dipole Moment

C1 charge=-0.587
C2 charge= 0.758
H3 charge= 0.191
H4 charge= 0.180
H5 charge= 0.191
F6 charge=-0.280
O7 charge=-0.454
with a dipole moment of 3.18246 Debye

## Bond Lengths:

between C1 and C2: distance=1.499 ang___ between C1 and H3: distance=1.104 ang___
between C1 and H4: distance=1.099 ang___ between C1 and H5: distance=1.102 ang___
between C1 and F6: distance=2.378 ang___ between C2 and F6: distance=1.397 ang___
between C2 and O7: distance=1.199 ang___ between F6 and O7: distance=2.247 ang___

## Bond Angles:

for H3-C1-C2: angle=109.0 deg___ for H4-C1-C2: angle=109.8 deg___
for H5-C1-C2: angle=110.1 deg___ for F6-C2-C1: angle=110.3 deg___
for O7-C2-C1: angle=129.9 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=0.843___ between C1 and H3: order=0.959___
between C1 and H4: order=0.970___ between C1 and H5: order=0.962___
between C1 and F6: order=-0.075___ between C2 and F6: order=0.887___
between C2 and O7: order=2.082___ between F6 and O7: order=-0.117___

## 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.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for C1-C2 with 1.9914 electrons
__has 50.39% C 1 character in a s0.99 p3 hybrid
__has 49.61% C 2 character in a sp1.48 hybrid

2. A bonding orbital for C1-H3 with 1.9775 electrons
__has 61.26% C 1 character in a s0.97 p3 hybrid
__has 38.74% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9884 electrons
__has 61.22% C 1 character in a sp2.87 hybrid
__has 38.78% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9818 electrons
__has 61.25% C 1 character in a s0.99 p3 hybrid
__has 38.75% H 5 character in a s orbital

5. A bonding orbital for C2-F6 with 1.9952 electrons
__has 26.41% C 2 character in a s0.94 p3 hybrid
__has 73.59% F 6 character in a s0.97 p3 hybrid

6. A bonding orbital for C2-O7 with 1.9982 electrons
__has 34.78% C 2 character in a sp1.75 hybrid
__has 65.22% O 7 character in a sp1.46 hybrid

7. A bonding orbital for C2-O7 with 1.9937 electrons
__has 28.88% C 2 character in a p-pi orbital ( 99.34% p 0.66% d)
__has 71.12% O 7 character in a p-pi orbital ( 99.77% p 0.22% d)

12. A lone pair orbital for F6 with 1.9906 electrons
__made from a sp0.33 hybrid

13. A lone pair orbital for F6 with 1.9784 electrons
__made from a p3 hybrid

14. A lone pair orbital for F6 with 1.9375 electrons
__made from a p-pi orbital ( 99.97% p)

15. A lone pair orbital for O7 with 1.9772 electrons
__made from a sp0.67 hybrid

16. A lone pair orbital for O7 with 1.8551 electrons
__made from a p3 hybrid

112. A antibonding orbital for C2-F6 with 0.1192 electrons
__has 73.59% C 2 character in a s0.94 p3 hybrid
__has 26.41% F 6 character in a s0.97 p3 hybrid

-With core pairs on: C 1 C 2 F 6 O 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 second antibonding acceptor orbital, 114, for C2-O7 is 32.0 kJ/mol.

The interaction of bonding donor orbital, 3, for C1-H4 with the antibonding acceptor orbital, 112, for C2-F6 is 23.5 kJ/mol.

The interaction of bonding donor orbital, 4, for C1-H5 with the second antibonding acceptor orbital, 114, for C2-O7 is 21.7 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for F6 with the antibonding acceptor orbital, 113, for C2-O7 is 41.0 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for F6 with the second antibonding acceptor orbital, 114, for C2-O7 is 129. kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O7 with the antibonding acceptor orbital, 108, for C1-C2 is 90.8 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O7 with the antibonding acceptor orbital, 112, for C2-F6 is 253. 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.

20 ----- 2.157
19 ----- 2.105

18 ----- 1.159

17 ----- -2.138

16 -^-v- -7.592

15 -^-v- -9.348

14 -^-v- -9.556

13 -^-v- -10.48

12 -^-v- -10.76

11 -^-v- -12.08

10 -^-v- -12.52

9 -^-v- -12.84

8 -^-v- -15.05

7 -^-v- -19.33

6 -^-v- -26.87

5 -^-v- -30.59

4 -^-v- -267.3

3 -^-v- -271.0

2 -^-v- -507.2

1 -^-v- -656.3

## 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 = -253.1978919636 Hartrees