CH3OH->O, Methanol oxide

| /
C1 - O2
/ | \
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=-0.136
O2 charge=-0.199
H3 charge= 0.175
H4 charge= 0.116
H5 charge= 0.114
H6 charge= 0.451
O7 charge=-0.522
with a dipole moment of 5.29192 Debye

Bond Lengths:

between C1 and O2: distance=1.474 ang___ between C1 and H3: distance=1.097 ang___
between C1 and H4: distance=1.100 ang___ between C1 and H5: distance=1.104 ang___
between O2 and H6: distance=0.982 ang___ between O2 and O7: distance=1.520 ang___

Bond Angles:

for H3-C1-O2: angle=104.5 deg___ for H4-C1-O2: angle=108.2 deg___
for H5-C1-O2: angle=107.7 deg___ for H6-O2-C1: angle=109.4 deg___
for O7-O2-C1: angle=108.2 deg___

Top of page.

Bond Orders (Mulliken):

between C1 and O2: order=0.702___ between C1 and H3: order=0.970___
between C1 and H4: order=0.972___ between C1 and H5: order=0.969___
between O2 and H6: order=0.853___ between O2 and O7: order=0.494___

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 1.9972 electrons
__has 29.11% C 1 character in a s0.74 p3 hybrid
__has 70.89% O 2 character in a sp2.47 hybrid

2. A bonding orbital for C1-H3 with 1.9951 electrons
__has 60.03% C 1 character in a sp2.72 hybrid
__has 39.97% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9967 electrons
__has 59.49% C 1 character in a sp2.67 hybrid
__has 40.51% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9934 electrons
__has 58.42% C 1 character in a sp2.77 hybrid
__has 41.58% H 5 character in a s orbital

5. A bonding orbital for O2-H6 with 1.9938 electrons
__has 75.75% O 2 character in a s0.77 p3 hybrid
__has 24.25% H 6 character in a s orbital

6. A bonding orbital for O2-O7 with 1.9923 electrons
__has 76.14% O 2 character in a s0.74 p3 hybrid
__has 23.86% O 7 character in a s0.11 p3 hybrid

10. A lone pair orbital for O2 with 1.9881 electrons
__made from a sp2.23 hybrid

11. A lone pair orbital for O7 with 1.9976 electrons
__made from a sp0.29 hybrid

12. A lone pair orbital for O7 with 1.9956 electrons
__made from a s0.24 p3 hybrid

13. A lone pair orbital for O7 with 1.9903 electrons
__made from a s0.42 p3 hybrid

-With core pairs on: C 1 O 2 O 7 -

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.

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.

17 ----- 1.956

16 ----- 0.779

15 ----- -0.546

14 ----- -1.696

13 -^-v- -4.550

12 -^-v- -4.860

11 -^-v- -9.553

10 -^-v- -10.47

9 -^-v- -12.28
8 -^-v- -12.37

7 -^-v- -14.54

6 -^-v- -18.28

5 -^-v- -20.53

4 -^-v- -28.70

3 -^-v- -268.6

2 -^-v- -505.2

1 -^-v- -510.4

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 = -190.8646710547 Hartrees

Top of page.

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