## CH3F->O

 H3 | H5 - C1 - F2 | \ H4 O6
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=-0.135
F2 charge= 0.047
H3 charge= 0.169
H4 charge= 0.151
H5 charge= 0.151
O6 charge=-0.384
with a dipole moment of 4.76557 Debye

## Bond Lengths:

between C1 and F2: distance=1.468 ang___ between C1 and H3: distance=1.101 ang___
between C1 and H4: distance=1.097 ang___ between C1 and H5: distance=1.097 ang___
between F2 and O6: distance=1.600 ang___

## Bond Angles:

for H3-C1-F2: angle=103.9 deg___ for H4-C1-F2: angle=105.3 deg___
for H5-C1-F2: angle=105.3 deg___ for O6-F2-C1: angle=106.1 deg___

## Bond Orders (Mulliken):

between C1 and F2: order=0.623___ between C1 and H3: order=0.967___
between C1 and H4: order=0.967___ between C1 and H5: order=0.967___
between F2 and O6: order=0.228___

## 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-F2 with 1.9976 electrons
__has 23.11% C 1 character in a s0.61 p3 hybrid
__has 76.89% F 2 character in a sp2.82 hybrid

2. A bonding orbital for C1-H3 with 1.9946 electrons
__has 58.57% C 1 character in a sp2.64 hybrid
__has 41.43% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9961 electrons
__has 59.25% C 1 character in a sp2.58 hybrid
__has 40.75% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9961 electrons
__has 59.35% C 1 character in a sp2.57 hybrid
__has 40.65% H 5 character in a s orbital

5. A bonding orbital for F2-O6 with 1.9941 electrons
__has 87.93% F 2 character in a s0.61 p3 hybrid
__has 12.07% O 6 character in a p3 hybrid

9. A lone pair orbital for F2 with 1.9953 electrons

10. A lone pair orbital for F2 with 1.9890 electrons
__made from a p-pi orbital ( 99.98% p)

11. A lone pair orbital for O6 with 1.9988 electrons
__made from a p-pi orbital (100.00% p)

12. A lone pair orbital for O6 with 1.9972 electrons

13. A lone pair orbital for O6 with 1.9968 electrons
__made from a s0.60 p3 hybrid

-With core pairs on: C 1 F 2 O 6 -

#### 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.

## 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.

17 ----- 2.827

16 ----- 1.386

15 ----- -1.273

14 ----- -4.444

13 -^-v- -5.498

12 -^-v- -5.649

11 -^-v- -10.31

10 -^-v- -10.95

9 -^-v- -13.39

8 -^-v- -13.64

7 -^-v- -13.95

6 -^-v- -18.62

5 -^-v- -21.27

4 -^-v- -32.25

3 -^-v- -269.5

2 -^-v- -506.7

1 -^-v- -658.8

## 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 = -214.8410636034 Hartrees