methanol, CH3OH

H3
\
H5 - C1 - O2
/ |
H4H6
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= 0.086
O2 charge=-0.630
H3 charge= 0.088
H4 charge= 0.021
H5 charge= 0.020
H6 charge= 0.413
with a dipole moment of 1.88296 Debye

Bond Lengths:

between C1 and O2: distance=1.442 ang___ between C1 and H3: distance=1.102 ang___
between C1 and H4: distance=1.108 ang___ between C1 and H5: distance=1.108 ang___
between O2 and H6: distance=0.974 ang___

Bond Angles:

for H3-C1-O2: angle=106.6 deg___ for H4-C1-O2: angle=112.2 deg___
for H5-C1-O2: angle=112.2 deg___ for H6-O2-C1: angle=108.2 deg___

Top of page.

Bond Orders (Mulliken):

between C1 and O2: order=0.780___ between C1 and H3: order=0.984___
between C1 and H4: order=0.980___ between C1 and H5: order=0.981___
between O2 and H6: order=0.880___

Top of page.

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 1.9982 electrons
__has 33.65% C 1 character in a s0.95 p3 hybrid
__has 66.35% O 2 character in a sp2.54 hybrid

2. A bonding orbital for C1-H3 with 1.9945 electrons
__has 58.47% C 1 character in a sp2.95 hybrid
__has 41.53% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9971 electrons
__has 57.49% C 1 character in a sp2.90 hybrid
__has 42.51% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9971 electrons
__has 57.48% C 1 character in a sp2.90 hybrid
__has 42.52% H 5 character in a s orbital

5. A bonding orbital for O2-H6 with 1.9913 electrons
__has 72.98% O 2 character in a s0.78 p3 hybrid
__has 27.02% H 6 character in a s orbital

8. A lone pair orbital for O2 with 1.9875 electrons
__made from a sp0.95 hybrid

9. A lone pair orbital for O2 with 1.9705 electrons
__made from a p-pi orbital ( 99.95% p)

-With core pairs on: C 1 O 2 -

Top of page.

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 the second lone pair donor orbital, 9, for O2 with the antibonding acceptor orbital, 70, for C1-H4 is 34.2 kJ/mol.

The interaction of the second lone pair donor orbital, 9, for O2 with the antibonding acceptor orbital, 71, for C1-H5 is 33.1 kJ/mol.

Top of page.

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 ----- 3.705

12 ----- 3.021

11 ----- 2.010

10 ----- 0.575


9 -^-v- -6.262


8 -^-v- -7.939


7 -^-v- -10.32

6 -^-v- -10.59


5 -^-v- -12.45


4 -^-v- -16.70


3 -^-v- -25.07


2 -^-v- -267.3


1 -^-v- -506.3

Top of page.

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 = -115.7674252978 Hartrees

Top of page.

-> Return to Molecular Structure Page. -> Return to Chemistry Home Page