## CH3OF

 H3 | H5 - C1 - O2 / \ H4 F6
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=-0.159
O2 charge=-0.141
H3 charge= 0.164
H4 charge= 0.123
H5 charge= 0.123
F6 charge=-0.109
with a dipole moment of 2.79202 Debye

## Bond Lengths:

between C1 and O2: distance=1.420 ang___ between C1 and H3: distance=1.108 ang___
between C1 and H4: distance=1.106 ang___ between C1 and H5: distance=1.105 ang___
between O2 and F6: distance=1.491 ang___

## Bond Angles:

for H3-C1-O2: angle=101.7 deg___ for H4-C1-O2: angle=112.0 deg___
for H5-C1-O2: angle=111.9 deg___ for F6-O2-C1: angle=104.7 deg___

## Bond Orders (Mulliken):

between C1 and O2: order=0.790___ between C1 and H3: order=0.965___
between C1 and H4: order=0.967___ between C1 and H5: order=0.967___
between O2 and F6: order=0.752___

## 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-O2 with 1.9956 electrons
__has 31.88% C 1 character in a s0.83 p3 hybrid
__has 68.12% O 2 character in a sp2.31 hybrid

2. A bonding orbital for C1-H3 with 1.9758 electrons
__has 58.95% C 1 character in a s0.96 p3 hybrid
__has 41.05% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9962 electrons
__has 59.07% C 1 character in a sp2.67 hybrid
__has 40.93% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9958 electrons
__has 59.11% C 1 character in a sp2.69 hybrid
__has 40.89% H 5 character in a s orbital

5. A bonding orbital for O2-F6 with 1.9941 electrons
__has 38.85% O 2 character in a s0.20 p3 hybrid
__has 61.15% F 6 character in a s0.25 p3 hybrid

9. A lone pair orbital for O2 with 1.9934 electrons

10. A lone pair orbital for O2 with 1.9721 electrons
__made from a p-pi orbital ( 99.97% p)

11. A lone pair orbital for F6 with 1.9990 electrons
__made from a p-pi orbital ( 99.99% p)

12. A lone pair orbital for F6 with 1.9981 electrons

13. A lone pair orbital for F6 with 1.9965 electrons
__made from a s0.30 p3 hybrid

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

The interaction of bonding donor orbital, 2, for C1-H3 with the antibonding acceptor orbital, 90, for O2-F6 is 40.0 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for O2 with the antibonding acceptor orbital, 88, for C1-H4 is 34.5 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for O2 with the antibonding acceptor orbital, 89, for C1-H5 is 33.0 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.

17 ----- 3.209

16 ----- 1.933

15 ----- 0.982

14 ----- -3.807

13 -^-v- -6.774

12 -^-v- -8.815

11 -^-v- -9.830

10 -^-v- -10.06

9 -^-v- -11.97
8 -^-v- -12.07

7 -^-v- -13.61

6 -^-v- -17.16

5 -^-v- -24.63

4 -^-v- -30.21

3 -^-v- -268.2

2 -^-v- -509.3

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 = -214.9423551341 Hartrees