1-pentene, H2C=CHCH2CH2CH3

H6
/
H7C4
| // |
H14H15C3H5
\ | /
C1 - C2
/ | \
H12 - C10H9H8
| \
H13H11
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= 0.178
C2 charge=-0.024
C3 charge=-0.156
C4 charge=-0.497
H5 charge= 0.203
H6 charge= 0.194
H7 charge= 0.140
H8 charge= 0.055
H9 charge= 0.041
C10 charge=-0.404
H11 charge= 0.091
H12 charge= 0.105
H13 charge= 0.095
H14 charge=-0.018
H15 charge=-0.003
with a dipole moment of 0.48330 Debye

Bond Lengths:

between C1 and C2: distance=1.548 ang___ between C1 and C4: distance=3.599 ang___
between C1 and H9: distance=2.172 ang___ between C1 and C10: distance=1.539 ang___
between C1 and H12: distance=2.201 ang___ between C1 and H14: distance=1.108 ang___
between C1 and H15: distance=1.107 ang___ between C2 and C3: distance=1.507 ang___
between C2 and C4: distance=2.530 ang___ between C2 and H8: distance=1.108 ang___
between C2 and H9: distance=1.110 ang___ between C2 and H14: distance=2.182 ang___
between C2 and H15: distance=2.176 ang___ between C3 and C4: distance=1.343 ang___
between C3 and H5: distance=2.130 ang___ between C3 and H7: distance=1.101 ang___
between C3 and H8: distance=2.153 ang___ between C4 and H5: distance=1.098 ang___
between C4 and H6: distance=1.095 ang___ between C10 and H11: distance=1.105 ang___
between C10 and H12: distance=1.104 ang___ between C10 and H13: distance=1.105 ang___
between C10 and H14: distance=2.181 ang___

Bond Angles:

for C3-C2-C1: angle=112.9 deg___ for C4-C3-C2: angle=125.0 deg___
for H5-C4-C3: angle=121.1 deg___ for H6-C4-C3: angle=121.8 deg___
for H7-C3-C2: angle=115.7 deg___ for H8-C2-C1: angle=109.5 deg___
for H9-C2-C1: angle=108.4 deg___ for C10-C1-C2: angle=112.2 deg___
for H11-C10-C1: angle=111.0 deg___ for H12-C10-C1: angle=111.6 deg___
for H13-C10-C1: angle=111.0 deg___ for H14-C1-C2: angle=109.3 deg___
for H15-C1-C2: angle=108.9 deg___

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Bond Orders (Mulliken):

between C1 and C2: order=0.577___ between C1 and C4: order=-0.055___
between C1 and H9: order=-0.088___ between C1 and C10: order=0.739___
between C1 and H12: order=-0.051___ between C1 and H14: order=1.039___
between C1 and H15: order=0.999___ between C2 and C3: order=0.791___
between C2 and C4: order=0.220___ between C2 and H8: order=1.030___
between C2 and H9: order=1.020___ between C2 and H14: order=-0.081___
between C2 and H15: order=-0.062___ between C3 and C4: order=1.776___
between C3 and H5: order=-0.076___ between C3 and H7: order=0.907___
between C3 and H8: order=-0.108___ between C4 and H5: order=0.998___
between C4 and H6: order=0.967___ between C10 and H11: order=0.990___
between C10 and H12: order=1.005___ between C10 and H13: order=1.002___
between C10 and H14: order=-0.054___

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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-C2 with 1.9838 electrons
__has 49.34% C 1 character in a sp2.64 hybrid
__has 50.66% C 2 character in a sp2.64 hybrid

2. A bonding orbital for C1-C10 with 1.9927 electrons
__has 50.50% C 1 character in a sp2.52 hybrid
__has 49.50% C10 character in a sp2.41 hybrid

3. A bonding orbital for C1-H14 with 1.9843 electrons
__has 58.57% C 1 character in a s0.85 p3 hybrid
__has 41.43% H14 character in a s orbital

4. A bonding orbital for C1-H15 with 1.9846 electrons
__has 58.90% C 1 character in a s0.86 p3 hybrid
__has 41.10% H15 character in a s orbital

5. A bonding orbital for C2-C3 with 1.9866 electrons
__has 50.98% C 2 character in a sp2.43 hybrid
__has 49.02% C 3 character in a sp2.01 hybrid

6. A bonding orbital for C2-H8 with 1.9844 electrons
__has 59.05% C 2 character in a s0.86 p3 hybrid
__has 40.95% H 8 character in a s orbital

7. A bonding orbital for C2-H9 with 1.9773 electrons
__has 59.09% C 2 character in a s0.81 p3 hybrid
__has 40.91% H 9 character in a s orbital

8. A bonding orbital for C3-C4 with 1.9928 electrons
__has 50.86% C 3 character in a sp1.52 hybrid
__has 49.14% C 4 character in a sp1.47 hybrid

9. A bonding orbital for C3-C4 with 1.9832 electrons
__has 47.98% C 3 character in a p-pi orbital ( 99.85% p 0.15% d)
__has 52.02% C 4 character in a p-pi orbital ( 99.85% p 0.14% d)

10. A bonding orbital for C3-H7 with 1.9783 electrons
__has 59.03% C 3 character in a sp2.65 hybrid
__has 40.97% H 7 character in a s orbital

11. A bonding orbital for C4-H5 with 1.9870 electrons
__has 58.91% C 4 character in a sp2.36 hybrid
__has 41.09% H 5 character in a s orbital

12. A bonding orbital for C4-H6 with 1.9869 electrons
__has 59.26% C 4 character in a sp2.33 hybrid
__has 40.74% H 6 character in a s orbital

13. A bonding orbital for C10-H11 with 1.9923 electrons
__has 58.95% C10 character in a s0.92 p3 hybrid
__has 41.05% H11 character in a s orbital

14. A bonding orbital for C10-H12 with 1.9920 electrons
__has 59.22% C10 character in a s0.93 p3 hybrid
__has 40.78% H12 character in a s orbital

15. A bonding orbital for C10-H13 with 1.9924 electrons
__has 58.93% C10 character in a s0.92 p3 hybrid
__has 41.07% H13 character in a s orbital

-With core pairs on: C 1 C 2 C 3 C 4 C10 -

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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 bonding donor orbital, 7, for C2-H9 with the second antibonding acceptor orbital, 174, for C3-C4 is 20.2 kJ/mol.

The interaction of bonding donor orbital, 10, for C3-H7 with the antibonding acceptor orbital, 176, for C4-H5 is 24.7 kJ/mol.

The interaction of bonding donor orbital, 11, for C4-H5 with the antibonding acceptor orbital, 175, for C3-H7 is 26.8 kJ/mol.

The interaction of bonding donor orbital, 12, for C4-H6 with the antibonding acceptor orbital, 170, for C2-C3 is 29.9 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.

24 ----- 2.019

23 ----- 1.767

22 ----- 1.365


21 ----- -0.944


20 -^-v- -6.324


19 -^-v- -7.772

18 -^-v- -7.980

17 -^-v- -8.267

16 -^-v- -8.694

15 -^-v- -9.318

14 -^-v- -9.986

13 -^-v- -10.36

12 -^-v- -10.96

11 -^-v- -11.63


10 -^-v- -13.43

9 -^-v- -14.38


8 -^-v- -16.49


7 -^-v- -18.41


6 -^-v- -19.78


5 -^-v- -265.9
4 -^-v- -266.0

3 -^-v- -266.2
2 -^-v- -266.3

1 -^-v- -266.4

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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 = -196.5874291813 Hartrees

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