CH3CH2CH2•, propyl radical, n-propyl radical

H7
|
C6H10H3
| \ | /
H8C1 - C2
/ | \
H9H5H4
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= 0.447
C2 charge=-0.343
H3 charge= 0.094
H4 charge= 0.056
H5 charge= 0.095
C6 charge=-0.679
H7 charge= 0.208
H8 charge= 0.209
H9 charge=-0.044
H10 charge=-0.043
with a dipole moment of 0.44006 Debye

Bond Lengths:

between C1 and C2: distance=1.562 ang___ between C1 and C6: distance=1.495 ang___
between C1 and H9: distance=1.107 ang___ between C1 and H10: distance=1.107 ang___
between C2 and H3: distance=1.103 ang___ between C2 and H4: distance=1.105 ang___
between C2 and H5: distance=1.103 ang___ between C2 and C6: distance=2.546 ang___
between C6 and H7: distance=1.095 ang___ between C6 and H8: distance=1.095 ang___

Bond Angles:

for H3-C2-C1: angle=110.7 deg___ for H4-C2-C1: angle=110.6 deg___
for H5-C2-C1: angle=110.7 deg___ for C6-C1-C2: angle=112.7 deg___
for H7-C6-C1: angle=120.7 deg___ for H8-C6-C1: angle=120.9 deg___
for H9-C1-C2: angle=108.2 deg___ for H10-C1-C2: angle=108.2 deg___

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Bond Orders (Mulliken):

between C1 and C2: order=0.836___ between C1 and C6: order=0.928___
between C1 and H9: order=0.982___ between C1 and H10: order=0.982___
between C2 and H3: order=0.987___ between C2 and H4: order=0.978___
between C2 and H5: order=0.987___ between C2 and C6: order=-0.085___
between C6 and H7: order=0.947___ between C6 and H8: order=0.947___

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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 0.9980 electrons
__has 49.00% C 1 character in a sp2.65 hybrid
__has 51.00% C 2 character in a sp2.46 hybrid

2. A bonding orbital for C1-C6 with 0.9975 electrons
__has 50.33% C 1 character in a sp2.51 hybrid
__has 49.67% C 6 character in a sp1.73 hybrid

3. A bonding orbital for C1-H9 with 0.9934 electrons
__has 58.32% C 1 character in a s0.86 p3 hybrid
__has 41.68% H 9 character in a s orbital

4. A bonding orbital for C1-H10 with 0.9933 electrons
__has 58.30% C 1 character in a s0.85 p3 hybrid
__has 41.70% H10 character in a s orbital

5. A bonding orbital for C2-H3 with 0.9966 electrons
__has 59.14% C 2 character in a s0.94 p3 hybrid
__has 40.86% H 3 character in a s orbital

6. A bonding orbital for C2-H4 with 0.9965 electrons
__has 58.83% C 2 character in a s0.91 p3 hybrid
__has 41.17% H 4 character in a s orbital

7. A bonding orbital for C2-H5 with 0.9966 electrons
__has 59.14% C 2 character in a s0.94 p3 hybrid
__has 40.86% H 5 character in a s orbital

8. A bonding orbital for C6-H7 with 0.9957 electrons
__has 60.14% C 6 character in a sp2.17 hybrid
__has 39.86% H 7 character in a s orbital

9. A bonding orbital for C6-H8 with 0.9957 electrons
__has 60.16% C 6 character in a sp2.16 hybrid
__has 39.84% H 8 character in a s orbital

13. A lone pair orbital for C6 with 0.9761 electrons
__made from a p3 hybrid

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

Up Electrons

1. A bonding orbital for C1-C2 with 0.9883 electrons
__has 52.77% C 1 character in a sp2.68 hybrid
__has 47.23% C 2 character in a sp2.63 hybrid

2. A bonding orbital for C1-C6 with 0.9974 electrons
__has 55.47% C 1 character in a sp2.38 hybrid
__has 44.53% C 6 character in a sp1.75 hybrid

3. A bonding orbital for C1-H9 with 0.9901 electrons
__has 59.73% C 1 character in a s0.83 p3 hybrid
__has 40.27% H 9 character in a s orbital

4. A bonding orbital for C1-H10 with 0.9900 electrons
__has 59.72% C 1 character in a s0.83 p3 hybrid
__has 40.28% H10 character in a s orbital

5. A bonding orbital for C2-H3 with 0.9967 electrons
__has 58.80% C 2 character in a s0.95 p3 hybrid
__has 41.20% H 3 character in a s orbital

6. A bonding orbital for C2-H4 with 0.9956 electrons
__has 59.25% C 2 character in a s0.97 p3 hybrid
__has 40.75% H 4 character in a s orbital

7. A bonding orbital for C2-H5 with 0.9967 electrons
__has 58.80% C 2 character in a s0.95 p3 hybrid
__has 41.20% H 5 character in a s orbital

8. A bonding orbital for C6-H7 with 0.9967 electrons
__has 54.62% C 6 character in a sp2.14 hybrid
__has 45.38% H 7 character in a s orbital

9. A bonding orbital for C6-H8 with 0.9967 electrons
__has 54.63% C 6 character in a sp2.14 hybrid
__has 45.37% H 8 character in 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.

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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 ----- 2.813

16 ----- 2.070
15 ----- 1.892
14 ----- 1.788


13 -^--- -4.542


12 -^-v- -7.939

11 -^-v- -8.507

10 -^-v- -9.340

9 -^-v- -9.542


8 -^-v- -10.54

7 -^-v- -11.39


6 -^-v- -14.09


5 -^-v- -16.43


4 -^-v- -19.21


3 -^-v- -266.1

2 -^-v- -266.4

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 = -118.5026015800 Hartrees

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