1-dehydro-butane radical, CH3CH2CH2CH2

H4
|
H12H13C3 - H5
\ | /
C1 - C2
/ | \
H10 - C8H7H6
| \
H11H9
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

C1 charge= 0.121
C2 charge= 0.276
C3 charge=-0.668
H4 charge= 0.206
H5 charge= 0.206
H6 charge=-0.009
H7 charge=-0.008
C8 charge=-0.437
H9 charge= 0.097
H10 charge= 0.122
H11 charge= 0.096
H12 charge=-0.001
H13 charge=-0.001
with a dipole moment of 0.51190 Debye

Bond Lengths:

between C1 and C2: distance=1.565 ang___ between C1 and H6: distance=2.177 ang___
between C1 and H7: distance=2.178 ang___ between C1 and C8: distance=1.540 ang___
between C1 and H12: distance=1.106 ang___ between C1 and H13: distance=1.106 ang___
between C2 and C3: distance=1.494 ang___ between C2 and H6: distance=1.109 ang___
between C2 and H7: distance=1.109 ang___ between C2 and H12: distance=2.186 ang___
between C2 and H13: distance=2.187 ang___ between C3 and H4: distance=1.095 ang___
between C3 and H5: distance=1.095 ang___ between C3 and H6: distance=2.147 ang___
between C3 and H7: distance=2.147 ang___ between C8 and H9: distance=1.105 ang___
between C8 and H10: distance=1.104 ang___ between C8 and H11: distance=1.105 ang___

Bond Angles:

for C3-C2-C1: angle=113.2 deg___ for H4-C3-C2: angle=120.9 deg___
for H5-C3-C2: angle=120.9 deg___ for H6-C2-C1: angle=107.8 deg___
for H7-C2-C1: angle=107.8 deg___ for C8-C1-C2: angle=112.4 deg___
for H9-C8-C1: angle=111.1 deg___ for H10-C8-C1: angle=111.3 deg___
for H11-C8-C1: angle=111.1 deg___ for H12-C1-C2: angle=108.6 deg___
for H13-C1-C2: angle=108.6 deg___

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Bond Orders (Mulliken):

between C1 and C2: order=0.605___ between C1 and H6: order=-0.063___
between C1 and H7: order=-0.062___ between C1 and C8: order=0.759___
between C1 and H12: order=1.003___ between C1 and H13: order=1.003___
between C2 and C3: order=0.893___ between C2 and H6: order=1.015___
between C2 and H7: order=1.015___ between C2 and H12: order=-0.053___
between C2 and H13: order=-0.053___ between C3 and H4: order=0.932___
between C3 and H5: order=0.932___ between C3 and H6: order=-0.052___
between C3 and H7: order=-0.052___ between C8 and H9: order=0.992___
between C8 and H10: order=0.998___ between C8 and H11: order=0.992___

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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 C1-C2 with 0.9959 electrons
__has 51.33% C 1 character in a sp2.62 hybrid
__has 48.67% C 2 character in a sp2.67 hybrid

2. A bonding orbital for C1-C8 with 0.9970 electrons
__has 50.16% C 1 character in a sp2.57 hybrid
__has 49.84% C 8 character in a sp2.40 hybrid

3. A bonding orbital for C1-H12 with 0.9926 electrons
__has 58.79% C 1 character in a s0.86 p3 hybrid
__has 41.21% H12 character in a s orbital

4. A bonding orbital for C1-H13 with 0.9926 electrons
__has 58.79% C 1 character in a s0.86 p3 hybrid
__has 41.21% H13 character in a s orbital

5. A bonding orbital for C2-C3 with 0.9971 electrons
__has 50.42% C 2 character in a sp2.49 hybrid
__has 49.58% C 3 character in a sp1.71 hybrid

6. A bonding orbital for C2-H6 with 0.9934 electrons
__has 58.27% C 2 character in a s0.86 p3 hybrid
__has 41.73% H 6 character in a s orbital

7. A bonding orbital for C2-H7 with 0.9934 electrons
__has 58.28% C 2 character in a s0.86 p3 hybrid
__has 41.72% H 7 character in a s orbital

8. A bonding orbital for C3-H4 with 0.9956 electrons
__has 60.13% C 3 character in a sp2.18 hybrid
__has 39.87% H 4 character in a s orbital

9. A bonding orbital for C3-H5 with 0.9956 electrons
__has 60.13% C 3 character in a sp2.18 hybrid
__has 39.87% H 5 character in a s orbital

10. A bonding orbital for C8-H9 with 0.9962 electrons
__has 58.96% C 8 character in a s0.92 p3 hybrid
__has 41.04% H 9 character in a s orbital

11. A bonding orbital for C8-H10 with 0.9962 electrons
__has 59.16% C 8 character in a s0.92 p3 hybrid
__has 40.84% H10 character in a s orbital

12. A bonding orbital for C8-H11 with 0.9962 electrons
__has 58.96% C 8 character in a s0.92 p3 hybrid
__has 41.04% H11 character in a s orbital

17. A lone pair orbital for C3 with 0.9758 electrons
__made from a p3 hybrid

-With core pairs on: C 1 C 2 C 3 C 8 -

Up Electrons

1. A bonding orbital for C1-C2 with 0.9863 electrons
__has 47.45% C 1 character in a sp2.82 hybrid
__has 52.55% C 2 character in a sp2.70 hybrid

2. A bonding orbital for C1-C8 with 0.9960 electrons
__has 50.53% C 1 character in a sp2.42 hybrid
__has 49.47% C 8 character in a sp2.41 hybrid

3. A bonding orbital for C1-H12 with 0.9927 electrons
__has 58.43% C 1 character in a s0.87 p3 hybrid
__has 41.57% H12 character in a s orbital

4. A bonding orbital for C1-H13 with 0.9927 electrons
__has 58.43% C 1 character in a s0.87 p3 hybrid
__has 41.57% H13 character in a s orbital

5. A bonding orbital for C2-C3 with 0.9970 electrons
__has 55.53% C 2 character in a sp2.36 hybrid
__has 44.47% C 3 character in a sp1.74 hybrid

6. A bonding orbital for C2-H6 with 0.9902 electrons
__has 59.71% C 2 character in a s0.83 p3 hybrid
__has 40.29% H 6 character in a s orbital

7. A bonding orbital for C2-H7 with 0.9902 electrons
__has 59.71% C 2 character in a s0.83 p3 hybrid
__has 40.29% H 7 character in a s orbital

8. A bonding orbital for C3-H4 with 0.9966 electrons
__has 54.62% C 3 character in a sp2.15 hybrid
__has 45.38% H 4 character in a s orbital

9. A bonding orbital for C3-H5 with 0.9966 electrons
__has 54.62% C 3 character in a sp2.15 hybrid
__has 45.38% H 5 character in a s orbital

10. A bonding orbital for C8-H9 with 0.9962 electrons
__has 58.92% C 8 character in a s0.92 p3 hybrid
__has 41.08% H 9 character in a s orbital

11. A bonding orbital for C8-H10 with 0.9955 electrons
__has 59.18% C 8 character in a s0.93 p3 hybrid
__has 40.82% H10 character in a s orbital

12. A bonding orbital for C8-H11 with 0.9961 electrons
__has 58.92% C 8 character in a s0.92 p3 hybrid
__has 41.08% H11 character in a s orbital

-With core pairs on: C 1 C 2 C 3 C 8 -

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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.

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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.

21 ----- 2.359
20 ----- 2.168

19 ----- 1.701

18 ----- 1.373


17 -^--- -4.522


16 -^-v- -7.720

15 -^-v- -8.269

14 -^-v- -8.528
13 -^-v- -8.596


12 -^-v- -9.903

11 -^-v- -10.25

10 -^-v- -10.51


9 -^-v- -11.59


8 -^-v- -13.95


7 -^-v- -15.12


6 -^-v- -17.66


5 -^-v- -19.54


4 -^-v- -266.0

3 -^-v- -266.3 2 -^-v- -266.3

1 -^-v- -266.5

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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 = -157.8264542141 Hartrees

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