## CH3OH2+, methanol onium ion

 H3 H7 | / C1 - O2 / | \ H4 H5 H6
The ion charge is 1.

## Atomic Charges and Dipole Moment

C1 charge=-0.178
O2 charge=-0.454
H3 charge= 0.221
H4 charge= 0.172
H5 charge= 0.221
H6 charge= 0.508
H7 charge= 0.508
with a dipole moment of 1.99807 Debye

## Bond Lengths:

between C1 and O2: distance=1.534 ang___ between C1 and H3: distance=1.098 ang___
between C1 and H4: distance=1.099 ang___ between C1 and H5: distance=1.098 ang___
between O2 and H6: distance=0.988 ang___ between O2 and H7: distance=0.988 ang___

## Bond Angles:

for H3-C1-O2: angle=104.6 deg___ for H4-C1-O2: angle=108.4 deg___
for H5-C1-O2: angle=104.5 deg___ for H6-O2-C1: angle=114.0 deg___
for H7-O2-C1: angle=114.0 deg___

## Bond Orders (Mulliken):

between C1 and O2: order=0.568___ between C1 and H3: order=0.945___
between C1 and H4: order=0.945___ between C1 and H5: order=0.945___
between O2 and H6: order=0.782___ between O2 and H7: order=0.782___

## 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 1.9971 electrons
__has 23.55% C 1 character in a s0.62 p3 hybrid
__has 76.45% O 2 character in a sp2.11 hybrid

2. A bonding orbital for C1-H3 with 1.9933 electrons
__has 61.31% C 1 character in a sp2.62 hybrid
__has 38.69% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9950 electrons
__has 60.76% C 1 character in a sp2.57 hybrid
__has 39.24% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9933 electrons
__has 61.32% C 1 character in a sp2.62 hybrid
__has 38.68% H 5 character in a s orbital

5. A bonding orbital for O2-H6 with 1.9970 electrons
__has 78.76% O 2 character in a sp2.88 hybrid
__has 21.24% H 6 character in a s orbital

6. A bonding orbital for O2-H7 with 1.9970 electrons
__has 78.76% O 2 character in a sp2.87 hybrid
__has 21.24% H 7 character in a s orbital

9. A lone pair orbital for O2 with 1.9918 electrons
__made from a s0.59 p3 hybrid

-With core pairs on: C 1 O 2 -

#### 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, 3, for C1-H4 with the antibonding acceptor orbital, 73, for C1-O2 is 20.9 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.

13 ----- -3.059

12 ----- -4.835

11 ----- -5.212

10 ----- -7.448

9 -^-v- -15.61

8 -^-v- -16.50

7 -^-v- -18.25

6 -^-v- -19.83

5 -^-v- -22.85

4 -^-v- -24.70

3 -^-v- -35.17

2 -^-v- -274.5

1 -^-v- -516.7

## 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 = -116.0646053882 Hartrees