## dimethylether cation, CH3OCH2+

 H3 | O1 - C2 // | \ H7 - C6 H5 H4 \ H8
The ion charge is 1.

## Atomic Charges and Dipole Moment

O1 charge=-0.070
C2 charge=-0.200
H3 charge= 0.213
H4 charge= 0.198
H5 charge= 0.193
C6 charge= 0.367
H7 charge= 0.156
H8 charge= 0.141
with a dipole moment of 3.93245 Debye

## Bond Lengths:

between O1 and C2: distance=1.511 ang___ between O1 and C6: distance=1.255 ang___
between C2 and H3: distance=1.097 ang___ between C2 and H4: distance=1.101 ang___
between C2 and H5: distance=1.101 ang___ between C6 and H7: distance=1.103 ang___
between C6 and H8: distance=1.106 ang___

## Bond Angles:

for H3-C2-O1: angle=104.2 deg___ for H4-C2-O1: angle=106.9 deg___
for H5-C2-O1: angle=107.8 deg___ for C6-O1-C2: angle=121.9 deg___
for H7-C6-O1: angle=115.6 deg___ for H8-C6-O1: angle=121.5 deg___

## Bond Orders (Mulliken):

between O1 and C2: order=0.564___ between O1 and C6: order=1.516___
between C2 and H3: order=0.949___ between C2 and H4: order=0.947___
between C2 and H5: order=0.953___ between C6 and H7: order=0.919___
between C6 and H8: order=0.936___

## 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 O1-C2 with 1.9874 electrons
__has 74.78% O 1 character in a sp2.44 hybrid
__has 25.22% C 2 character in a s0.67 p3 hybrid

2. A bonding orbital for O1-C6 with 1.9978 electrons
__has 68.47% O 1 character in a sp1.72 hybrid
__has 31.53% C 6 character in a sp2.20 hybrid

3. A bonding orbital for O1-C6 with 1.9934 electrons
__has 80.31% O 1 character in a p-pi orbital ( 99.88% p 0.12% d)
__has 19.69% C 6 character in a p-pi orbital ( 99.15% p 0.85% d)

4. A bonding orbital for C2-H3 with 1.9937 electrons
__has 61.83% C 2 character in a sp2.60 hybrid
__has 38.17% H 3 character in a s orbital

5. A bonding orbital for C2-H4 with 1.9914 electrons
__has 60.58% C 2 character in a sp2.69 hybrid
__has 39.42% H 4 character in a s orbital

6. A bonding orbital for C2-H5 with 1.9922 electrons
__has 60.40% C 2 character in a sp2.67 hybrid
__has 39.60% H 5 character in a s orbital

7. A bonding orbital for C6-H7 with 1.9881 electrons
__has 61.04% C 6 character in a sp1.91 hybrid
__has 38.96% H 7 character in a s orbital

8. A bonding orbital for C6-H8 with 1.9949 electrons
__has 60.05% C 6 character in a sp1.86 hybrid
__has 39.95% H 8 character in a s orbital

12. A lone pair orbital for O1 with 1.9690 electrons

-With core pairs on: O 1 C 2 C 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, 7, for C6-H7 with the antibonding acceptor orbital, 95, for O1-C2 is 26.9 kJ/mol.

The interaction of lone pair donor orbital, 12, for O1 with the antibonding acceptor orbital, 101, for C6-H7 is 20.6 kJ/mol.

The interaction of lone pair donor orbital, 12, for O1 with the antibonding acceptor orbital, 102, for C6-H8 is 31.2 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.

16 ----- -3.580

15 ----- -4.094

14 ----- -6.139

13 ----- -10.69

12 -^-v- -15.21

11 -^-v- -15.84

10 -^-v- -16.39

9 -^-v- -18.98

8 -^-v- -19.76

7 -^-v- -19.93

6 -^-v- -22.36

5 -^-v- -25.66

4 -^-v- -35.43

3 -^-v- -274.1

2 -^-v- -276.7

1 -^-v- -516.5

## 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 = -154.1575619306 Hartrees