CH3CH2CH3+•, propane radical cation

H7
|
H9 - C6H11H3
| \ | /
H8C1 - C2
/ | \
H10H5H4
The ion charge is 1. 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= 0.230
C2 charge=-0.567
H3 charge= 0.265
H4 charge= 0.220
H5 charge= 0.258
C6 charge=-0.573
H7 charge= 0.266
H8 charge= 0.261
H9 charge= 0.222
H10 charge= 0.220
H11 charge= 0.195
with a dipole moment of 1.63783 Debye

Bond Lengths:

between C1 and C2: distance=1.481 ang___ between C1 and C6: distance=1.480 ang___
between C1 and H10: distance=1.161 ang___ between C1 and H11: distance=1.157 ang___
between C2 and H3: distance=1.127 ang___ between C2 and H4: distance=1.101 ang___
between C2 and H5: distance=1.116 ang___ between C2 and C6: distance=2.611 ang___
between C6 and H7: distance=1.127 ang___ between C6 and H8: distance=1.118 ang___
between C6 and H9: distance=1.100 ang___

Bond Angles:

for H3-C2-C1: angle=111.0 deg___ for H4-C2-C1: angle=113.8 deg___
for H5-C2-C1: angle=112.8 deg___ for C6-C1-C2: angle=123.6 deg___
for H7-C6-C1: angle=111.2 deg___ for H8-C6-C1: angle=112.5 deg___
for H9-C6-C1: angle=113.9 deg___ for H10-C1-C2: angle=111.0 deg___
for H11-C1-C2: angle=111.3 deg___

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Bond Orders (Mulliken):

between C1 and C2: order=0.966___ between C1 and C6: order=0.969___
between C1 and H10: order=0.678___ between C1 and H11: order=0.710___
between C2 and H3: order=0.902___ between C2 and H4: order=0.934___
between C2 and H5: order=0.923___ between C2 and C6: order=-0.060___
between C6 and H7: order=0.902___ between C6 and H8: order=0.919___
between C6 and H9: order=0.935___

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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 0.9977 electrons
__has 53.84% C 1 character in a sp2.00 hybrid
__has 46.16% C 2 character in a sp2.42 hybrid

2. A bonding orbital for C1-C6 with 0.9977 electrons
__has 53.81% C 1 character in a sp2.00 hybrid
__has 46.19% C 6 character in a sp2.41 hybrid

3. A bonding orbital for C1-H10 with 0.9921 electrons
__has 61.12% C 1 character in a s0.59 p3 hybrid
__has 38.88% H10 character in a s orbital

4. A bonding orbital for C1-H11 with 0.9918 electrons
__has 61.31% C 1 character in a s0.62 p3 hybrid
__has 38.69% H11 character in a s orbital

5. A bonding orbital for C2-H3 with 0.9933 electrons
__has 61.17% C 2 character in a s0.83 p3 hybrid
__has 38.83% H 3 character in a s orbital

6. A bonding orbital for C2-H4 with 0.9951 electrons
__has 62.17% C 2 character in a sp2.91 hybrid
__has 37.83% H 4 character in a s orbital

7. A bonding orbital for C2-H5 with 0.9940 electrons
__has 61.81% C 2 character in a s0.93 p3 hybrid
__has 38.19% H 5 character in a s orbital

8. A bonding orbital for C6-H7 with 0.9933 electrons
__has 61.22% C 6 character in a s0.84 p3 hybrid
__has 38.78% H 7 character in a s orbital

9. A bonding orbital for C6-H8 with 0.9938 electrons
__has 61.72% C 6 character in a s0.91 p3 hybrid
__has 38.28% H 8 character in a s orbital

10. A bonding orbital for C6-H9 with 0.9952 electrons
__has 62.19% C 6 character in a sp2.89 hybrid
__has 37.81% H 9 character in a s orbital

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

Up Electrons

1. A bonding orbital for C1-C2 with 0.9976 electrons
__has 52.18% C 1 character in a sp1.95 hybrid
__has 47.82% C 2 character in a sp2.36 hybrid

2. A bonding orbital for C1-C6 with 0.9976 electrons
__has 52.16% C 1 character in a sp1.94 hybrid
__has 47.84% C 6 character in a sp2.36 hybrid

3. A bonding orbital for C1-H11 with 0.8466 electrons
__has 78.43% C 1 character in a sp2.08 hybrid
__has 21.57% H11 character in a s orbital

4. A bonding orbital for C2-H3 with 0.9333 electrons
__has 65.47% C 2 character in a s0.83 p3 hybrid
__has 34.53% H 3 character in a s orbital

5. A bonding orbital for C2-H4 with 0.9928 electrons
__has 62.31% C 2 character in a sp2.91 hybrid
__has 37.69% H 4 character in a s orbital

6. A bonding orbital for C2-H5 with 0.9629 electrons
__has 64.23% C 2 character in a s0.90 p3 hybrid
__has 35.77% H 5 character in a s orbital

7. A bonding orbital for C6-H7 with 0.9353 electrons
__has 65.44% C 6 character in a s0.84 p3 hybrid
__has 34.56% H 7 character in a s orbital

8. A bonding orbital for C6-H8 with 0.9585 electrons
__has 64.45% C 6 character in a s0.88 p3 hybrid
__has 35.55% H 8 character in a s orbital

9. A bonding orbital for C6-H9 with 0.9941 electrons
__has 62.27% C 6 character in a sp2.89 hybrid
__has 37.73% H 9 character in a s orbital

13. A lone pair orbital for C1 with 0.1771 electrons
__made from a p3 hybrid

14. A lone pair orbital for H10 with 0.1658 electrons
__made from a s orbital

-With core pairs on: C 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 bonding donor orbital, 4, for C2-H3 with the lone pair acceptor orbital, 13, for C1 is 59.7 kJ/mol.

The interaction of bonding donor orbital, 6, for C2-H5 with the lone pair acceptor orbital, 13, for C1 is 26.9 kJ/mol.

The interaction of bonding donor orbital, 7, for C6-H7 with the lone pair acceptor orbital, 13, for C1 is 57.2 kJ/mol.

The interaction of bonding donor orbital, 8, for C6-H8 with the lone pair acceptor orbital, 13, for C1 is 30.8 kJ/mol.

The interaction of lone pair donor orbital, 13, for C1 with the antibonding acceptor orbital, 114, for C1-H11 is 41.7 kJ/mol.

The interaction of bonding donor orbital, 1, for C1-C2 with the lone pair acceptor orbital, 14, for H10 is 14.7 kJ/mol.

The interaction of bonding donor orbital, 2, for C1-C6 with the lone pair acceptor orbital, 14, for H10 is 15.1 kJ/mol.

The interaction of bonding donor orbital, 3, for C1-H11 with the lone pair acceptor orbital, 14, for H10 is 531. kJ/mol.

The interaction of lone pair donor orbital, 13, for C1 with the lone pair acceptor orbital, 14, for H10 is 423. kJ/mol.

The interaction of lone pair donor orbital, 14, for H10 with the antibonding acceptor orbital, 114, for C1-H11 is 24.2 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 ----- -3.278

16 ----- -3.406

15 ----- -4.101

14 ----- -4.488


13 -^--- -13.90


12 -^-v- -15.04

11 -^-v- -15.18

10 -^-v- -15.37


9 -^-v- -16.84

8 -^-v- -17.63
7 -^-v- -17.71


6 -^-v- -21.50


5 -^-v- -23.39


4 -^-v- -26.53


3 -^-v- -272.5 2 -^-v- -272.5


1 -^-v- -274.1

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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 = -118.7838578579 Hartrees

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