butane, CH3CH2CH2CH3

H4
\
H13H14H6 - C3 - H5
\ | /
C1 - C2
/ | \
H11 - C9H8H7
| \
H12H10
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= 0.148
C2 charge= 0.142
C3 charge=-0.446
H4 charge= 0.101
H5 charge= 0.116
H6 charge= 0.102
H7 charge=-0.009
H8 charge=-0.009
C9 charge=-0.444
H10 charge= 0.101
H11 charge= 0.116
H12 charge= 0.101
H13 charge=-0.011
H14 charge=-0.010
with a dipole moment of 0.00187 Debye

Bond Lengths:

between C1 and C2: distance=1.542 ang___ between C1 and H7: distance=2.173 ang___
between C1 and H8: distance=2.174 ang___ between C1 and C9: distance=1.539 ang___
between C1 and H13: distance=1.109 ang___ between C1 and H14: distance=1.109 ang___
between C2 and C3: distance=1.539 ang___ between C2 and H7: distance=1.109 ang___
between C2 and H8: distance=1.109 ang___ between C2 and H13: distance=2.173 ang___
between C2 and H14: distance=2.174 ang___ between C3 and H4: distance=1.105 ang___
between C3 and H5: distance=1.104 ang___ between C3 and H6: distance=1.105 ang___
between C9 and H10: distance=1.105 ang___ between C9 and H11: distance=1.104 ang___
between C9 and H12: distance=1.105 ang___

Bond Angles:

for C3-C2-C1: angle=112.8 deg___ for H4-C3-C2: angle=110.8 deg___
for H5-C3-C2: angle=111.9 deg___ for H6-C3-C2: angle=110.9 deg___
for H7-C2-C1: angle=109.0 deg___ for H8-C2-C1: angle=109.1 deg___
for C9-C1-C2: angle=112.8 deg___ for H10-C9-C1: angle=110.9 deg___
for H11-C9-C1: angle=111.9 deg___ for H12-C9-C1: angle=110.8 deg___
for H13-C1-C2: angle=109.0 deg___ for H14-C1-C2: angle=109.1 deg___

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Bond Orders (Mulliken):

between C1 and C2: order=0.654___ between C1 and H7: order=-0.061___
between C1 and H8: order=-0.061___ between C1 and C9: order=0.774___
between C1 and H13: order=1.007___ between C1 and H14: order=1.007___
between C2 and C3: order=0.774___ between C2 and H7: order=1.007___
between C2 and H8: order=1.007___ between C2 and H13: order=-0.061___
between C2 and H14: order=-0.061___ between C3 and H4: order=0.989___
between C3 and H5: order=1.004___ between C3 and H6: order=0.988___
between C9 and H10: order=0.988___ between C9 and H11: order=1.004___
between C9 and H12: order=0.989___

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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 1.9903 electrons
__has 50.00% C 1 character in a sp2.56 hybrid
__has 50.00% C 2 character in a sp2.56 hybrid

2. A bonding orbital for C1-C9 with 1.9933 electrons
__has 50.42% C 1 character in a sp2.52 hybrid
__has 49.58% C 9 character in a sp2.40 hybrid

3. A bonding orbital for C1-H13 with 1.9846 electrons
__has 58.52% C 1 character in a s0.84 p3 hybrid
__has 41.48% H13 character in a s orbital

4. A bonding orbital for C1-H14 with 1.9845 electrons
__has 58.52% C 1 character in a s0.84 p3 hybrid
__has 41.48% H14 character in a s orbital

5. A bonding orbital for C2-C3 with 1.9933 electrons
__has 50.42% C 2 character in a sp2.52 hybrid
__has 49.58% C 3 character in a sp2.40 hybrid

6. A bonding orbital for C2-H7 with 1.9846 electrons
__has 58.52% C 2 character in a s0.84 p3 hybrid
__has 41.48% H 7 character in a s orbital

7. A bonding orbital for C2-H8 with 1.9845 electrons
__has 58.52% C 2 character in a s0.84 p3 hybrid
__has 41.48% H 8 character in a s orbital

8. A bonding orbital for C3-H4 with 1.9923 electrons
__has 58.90% C 3 character in a s0.92 p3 hybrid
__has 41.10% H 4 character in a s orbital

9. A bonding orbital for C3-H5 with 1.9925 electrons
__has 59.13% C 3 character in a s0.93 p3 hybrid
__has 40.87% H 5 character in a s orbital

10. A bonding orbital for C3-H6 with 1.9923 electrons
__has 58.90% C 3 character in a s0.92 p3 hybrid
__has 41.10% H 6 character in a s orbital

11. A bonding orbital for C9-H10 with 1.9923 electrons
__has 58.90% C 9 character in a s0.92 p3 hybrid
__has 41.10% H10 character in a s orbital

12. A bonding orbital for C9-H11 with 1.9925 electrons
__has 59.13% C 9 character in a s0.93 p3 hybrid
__has 40.87% H11 character in a s orbital

13. A bonding orbital for C9-H12 with 1.9923 electrons
__has 58.90% C 9 character in a s0.92 p3 hybrid
__has 41.10% H12 character in a s orbital

-With core pairs on: C 1 C 2 C 3 C 9 -

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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.

21 ----- 2.439

20 ----- 2.177

19 ----- 1.628

18 ----- 1.346


17 -^-v- -7.511

16 -^-v- -7.692

15 -^-v- -8.056

14 -^-v- -8.247

13 -^-v- -8.792


12 -^-v- -9.845

11 -^-v- -10.19

10 -^-v- -10.30


9 -^-v- -11.34


8 -^-v- -13.89


7 -^-v- -15.22


6 -^-v- -17.59


5 -^-v- -19.39


4 -^-v- -265.8 3 -^-v- -265.8

2 -^-v- -266.0 1 -^-v- -266.0

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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 = -158.4975818977 Hartrees

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