dimethylether radical, CH3OCH2

H3
/
O1 - C2
/ | \
H7 - C6H5H4
\
H8
The multiplicity is 2.

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

O1 charge=-0.109
C2 charge=-0.178
H3 charge= 0.110
H4 charge= 0.121
H5 charge= 0.120
C6 charge=-0.443
H7 charge= 0.194
H8 charge= 0.184
with a dipole moment of 1.61047 Debye

Bond Lengths:

between O1 and C2: distance=1.441 ang___ between O1 and C6: distance=1.368 ang___
between C2 and H3: distance=1.100 ang___ between C2 and H4: distance=1.107 ang___
between C2 and H5: distance=1.107 ang___ between C6 and H7: distance=1.089 ang___
between C6 and H8: distance=1.093 ang___

Bond Angles:

for H3-C2-O1: angle=106.8 deg___ for H4-C2-O1: angle=110.3 deg___
for H5-C2-O1: angle=110.3 deg___ for C6-O1-C2: angle=114.3 deg___
for H7-C6-O1: angle=114.9 deg___ for H8-C6-O1: angle=119.9 deg___

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Bond Orders (Mulliken):

between O1 and C2: order=0.738___ between O1 and C6: order=0.824___
between C2 and H3: order=0.995___ between C2 and H4: order=0.979___
between C2 and H5: order=0.978___ between C6 and H7: order=0.968___
between C6 and H8: order=0.964___

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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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

Hybridization in the Best Lewis Structure

Down Electrons

1. A bonding orbital for O1-C2 with 0.9968 electrons
__has 68.26% O 1 character in a sp2.57 hybrid
__has 31.74% C 2 character in a s0.87 p3 hybrid

2. A bonding orbital for O1-C6 with 0.9972 electrons
__has 67.77% O 1 character in a sp2.39 hybrid
__has 32.23% C 6 character in a sp2.57 hybrid

3. A bonding orbital for C2-H3 with 0.9968 electrons
__has 58.89% C 2 character in a sp2.83 hybrid
__has 41.11% H 3 character in a s orbital

4. A bonding orbital for C2-H4 with 0.9983 electrons
__has 57.82% C 2 character in a sp2.86 hybrid
__has 42.18% H 4 character in a s orbital

5. A bonding orbital for C2-H5 with 0.9983 electrons
__has 57.79% C 2 character in a sp2.86 hybrid
__has 42.21% H 5 character in a s orbital

6. A bonding orbital for C6-H7 with 0.9948 electrons
__has 60.49% C 6 character in a sp1.77 hybrid
__has 39.51% H 7 character in a s orbital

7. A bonding orbital for C6-H8 with 0.9963 electrons
__has 59.75% C 6 character in a sp1.76 hybrid
__has 40.25% H 8 character in a s orbital

11. A lone pair orbital for O1 with 0.9867 electrons
__made from a sp1.34 hybrid

12. A lone pair orbital for O1 with 0.9823 electrons
__made from a p3 hybrid

13. A lone pair orbital for C6 with 0.9941 electrons
__made from a p3 hybrid

-With core pairs on: O 1 C 2 C 6 -

Up Electrons

1. A bonding orbital for O1-C2 with 0.9967 electrons
__has 67.54% O 1 character in a sp2.57 hybrid
__has 32.46% C 2 character in a s0.87 p3 hybrid

2. A bonding orbital for O1-C6 with 0.9977 electrons
__has 70.22% O 1 character in a sp2.08 hybrid
__has 29.78% C 6 character in a sp2.45 hybrid

3. A bonding orbital for C2-H3 with 0.9972 electrons
__has 58.81% C 2 character in a sp2.86 hybrid
__has 41.19% H 3 character in a s orbital

4. A bonding orbital for C2-H4 with 0.9981 electrons
__has 58.11% C 2 character in a sp2.85 hybrid
__has 41.89% H 4 character in a s orbital

5. A bonding orbital for C2-H5 with 0.9981 electrons
__has 58.07% C 2 character in a sp2.86 hybrid
__has 41.93% H 5 character in a s orbital

6. A bonding orbital for C6-H7 with 0.9963 electrons
__has 54.76% C 6 character in a sp1.82 hybrid
__has 45.24% H 7 character in a s orbital

7. A bonding orbital for C6-H8 with 0.9979 electrons
__has 53.98% C 6 character in a sp1.79 hybrid
__has 46.02% H 8 character in a s orbital

11. A lone pair orbital for O1 with 0.9856 electrons
__made from a sp1.50 hybrid

12. A lone pair orbital for O1 with 0.8977 electrons
__made from a p3 hybrid

-With core pairs on: O 1 C 2 C 6 -

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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, 12, for O1 with the lone pair acceptor orbital, 13, for C6 is 202. 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. Only the spin up electron orbital energies are given.

17 ----- 3.128

16 ----- 2.056

15 ----- 1.689

14 ----- 0.845


13 -^--- -3.525


12 -^-v- -8.199
11 -^-v- -8.259


10 -^-v- -9.634


9 -^-v- -11.44

8 -^-v- -12.00

7 -^-v- -12.34


6 -^-v- -15.30


5 -^-v- -18.03


4 -^-v- -26.49


3 -^-v- -267.3

2 -^-v- -267.7


1 -^-v- -507.6

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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 = -154.4183304498 Hartrees

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