CH3OCH3, dimethylether

H5H6
\ |
H7C3 - H4
\ /
H8 - C1 - O2
/
H9
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=-0.163
O2 charge=-0.283
C3 charge=-0.170
H4 charge= 0.116
H5 charge= 0.097
H6 charge= 0.098
H7 charge= 0.095
H8 charge= 0.095
H9 charge= 0.114
with a dipole moment of 1.50275 Debye

Bond Lengths:

between C1 and O2: distance=1.430 ang___ between C1 and H7: distance=1.112 ang___
between C1 and H8: distance=1.111 ang___ between C1 and H9: distance=1.102 ang___
between O2 and C3: distance=1.430 ang___ between C3 and H4: distance=1.102 ang___
between C3 and H5: distance=1.111 ang___ between C3 and H6: distance=1.111 ang___

Bond Angles:

for C3-O2-C1: angle=111.5 deg___ for H4-C3-O2: angle=107.1 deg___
for H5-C3-O2: angle=111.4 deg___ for H6-C3-O2: angle=111.4 deg___
for H7-C1-O2: angle=111.4 deg___ for H8-C1-O2: angle=111.3 deg___
for H9-C1-O2: angle=107.1 deg___

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Bond Orders (Mulliken):

between C1 and O2: order=0.773___ between C1 and H7: order=0.983___
between C1 and H8: order=0.983___ between C1 and H9: order=0.991___
between O2 and C3: order=0.773___ between C3 and H4: order=0.991___
between C3 and H5: order=0.983___ between C3 and H6: order=0.983___

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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 1.9942 electrons
__has 33.02% C 1 character in a s0.90 p3 hybrid
__has 66.98% O 2 character in a sp2.63 hybrid

2. A bonding orbital for C1-H7 with 1.9965 electrons
__has 57.56% C 1 character in a sp2.88 hybrid
__has 42.44% H 7 character in a s orbital

3. A bonding orbital for C1-H8 with 1.9965 electrons
__has 57.56% C 1 character in a sp2.88 hybrid
__has 42.44% H 8 character in a s orbital

4. A bonding orbital for C1-H9 with 1.9938 electrons
__has 58.68% C 1 character in a sp2.89 hybrid
__has 41.32% H 9 character in a s orbital

5. A bonding orbital for O2-C3 with 1.9942 electrons
__has 66.98% O 2 character in a sp2.63 hybrid
__has 33.02% C 3 character in a s0.90 p3 hybrid

6. A bonding orbital for C3-H4 with 1.9938 electrons
__has 58.68% C 3 character in a sp2.89 hybrid
__has 41.32% H 4 character in a s orbital

7. A bonding orbital for C3-H5 with 1.9965 electrons
__has 57.56% C 3 character in a sp2.88 hybrid
__has 42.44% H 5 character in a s orbital

8. A bonding orbital for C3-H6 with 1.9965 electrons
__has 57.56% C 3 character in a sp2.88 hybrid
__has 42.44% H 6 character in a s orbital

12. A lone pair orbital for O2 with 1.9742 electrons
__made from a sp1.21 hybrid

13. A lone pair orbital for O2 with 1.9398 electrons
__made from a p-pi orbital ( 99.97% p)

-With core pairs on: C 1 O 2 C 3 -

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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, 13, for O2 with the antibonding acceptor orbital, 102, for C1-H7 is 35.1 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O2 with the antibonding acceptor orbital, 103, for C1-H8 is 35.1 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O2 with the antibonding acceptor orbital, 107, for C3-H5 is 35.1 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O2 with the antibonding acceptor orbital, 108, for C3-H6 is 35.1 kJ/mol.

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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 ----- 3.189

16 ----- 2.047

15 ----- 1.817

14 ----- 0.875


13 -^-v- -5.831


12 -^-v- -7.581


11 -^-v- -9.065

10 -^-v- -9.509


9 -^-v- -11.35
8 -^-v- -11.44

7 -^-v- -11.77


6 -^-v- -15.50


5 -^-v- -17.66


4 -^-v- -25.45


3 -^-v- -267.3 2 -^-v- -267.3


1 -^-v- -506.5

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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 = -155.0791685991 Hartrees

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