(CH3)2CHOH+•, isopropanol radical cation

H5H6
\ |
C3 - H4
/
O1 - C2H8
/ | \ |
H12H11C7 - H10
/
H9
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

O1 charge=-0.363
C2 charge= 0.355
C3 charge=-0.467
H4 charge= 0.196
H5 charge= 0.221
H6 charge= 0.252
C7 charge=-0.662
H8 charge= 0.261
H9 charge= 0.226
H10 charge= 0.252
H11 charge= 0.247
H12 charge= 0.479
with a dipole moment of 7.33074 Debye

Bond Lengths:

between O1 and C2: distance=1.381 ang___ between O1 and C3: distance=2.422 ang___
between O1 and H12: distance=0.990 ang___ between C2 and C3: distance=1.572 ang___
between C2 and C7: distance=1.507 ang___ between C2 and H8: distance=2.155 ang___
between C2 and H11: distance=1.166 ang___ between C3 and H4: distance=1.099 ang___
between C3 and H5: distance=1.102 ang___ between C3 and H6: distance=1.113 ang___
between C3 and C7: distance=2.669 ang___ between C7 and H8: distance=1.112 ang___
between C7 and H9: distance=1.107 ang___ between C7 and H10: distance=1.101 ang___

Bond Angles:

for C3-C2-O1: angle=110.0 deg___ for H4-C3-C2: angle=109.6 deg___
for H5-C3-C2: angle=112.3 deg___ for H6-C3-C2: angle=104.1 deg___
for C7-C2-O1: angle=117.7 deg___ for H8-C7-C2: angle=109.8 deg___
for H9-C7-C2: angle=112.0 deg___ for H10-C7-C2: angle=111.1 deg___
for H11-C2-O1: angle=102.8 deg___ for H12-O1-C2: angle=112.2 deg___

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Bond Orders (Mulliken):

between O1 and C2: order=0.938___ between O1 and C3: order=-0.057___
between O1 and H12: order=0.785___ between C2 and C3: order=0.866___
between C2 and C7: order=0.837___ between C2 and H8: order=-0.059___
between C2 and H11: order=0.819___ between C3 and H4: order=0.942___
between C3 and H5: order=0.936___ between C3 and H6: order=0.961___
between C3 and C7: order=-0.100___ between C7 and H8: order=0.975___
between C7 and H9: order=0.934___ between C7 and H10: order=0.955___

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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 O1-C2 with 0.9985 electrons
__has 71.98% O 1 character in a sp1.78 hybrid
__has 28.02% C 2 character in a s0.79 p3 hybrid

2. A bonding orbital for O1-H12 with 0.9952 electrons
__has 78.75% O 1 character in a s0.79 p3 hybrid
__has 21.25% H12 character in a s orbital

3. A bonding orbital for C2-C3 with 0.9950 electrons
__has 53.99% C 2 character in a sp2.51 hybrid
__has 46.01% C 3 character in a s0.97 p3 hybrid

4. A bonding orbital for C2-C7 with 0.9971 electrons
__has 53.77% C 2 character in a sp1.92 hybrid
__has 46.23% C 7 character in a sp2.71 hybrid

5. A bonding orbital for C2-H11 with 0.9899 electrons
__has 57.75% C 2 character in a s0.60 p3 hybrid
__has 42.25% H11 character in a s orbital

6. A bonding orbital for C3-H4 with 0.9933 electrons
__has 61.96% C 3 character in a sp2.80 hybrid
__has 38.04% H 4 character in a s orbital

7. A bonding orbital for C3-H5 with 0.9956 electrons
__has 62.02% C 3 character in a sp2.77 hybrid
__has 37.98% H 5 character in a s orbital

8. A bonding orbital for C3-H6 with 0.9963 electrons
__has 60.66% C 3 character in a s0.88 p3 hybrid
__has 39.34% H 6 character in a s orbital

9. A bonding orbital for C7-H8 with 0.9937 electrons
__has 60.92% C 7 character in a s0.91 p3 hybrid
__has 39.08% H 8 character in a s orbital

10. A bonding orbital for C7-H9 with 0.9937 electrons
__has 61.10% C 7 character in a s0.97 p3 hybrid
__has 38.90% H 9 character in a s orbital

11. A bonding orbital for C7-H10 with 0.9907 electrons
__has 62.64% C 7 character in a sp2.91 hybrid
__has 37.36% H10 character in a s orbital

16. A lone pair orbital for O1 with 0.9939 electrons
__made from a sp1.32 hybrid

17. A lone pair orbital for O1 with 0.9893 electrons
__made from a p3 hybrid

-With core pairs on: O 1 C 2 C 3 C 7 -

Up Electrons

1. A bonding orbital for O1-C2 with 0.9983 electrons
__has 68.01% O 1 character in a sp1.71 hybrid
__has 31.99% C 2 character in a s0.80 p3 hybrid

2. A bonding orbital for O1-H12 with 0.9954 electrons
__has 75.20% O 1 character in a s0.84 p3 hybrid
__has 24.80% H12 character in a s orbital

3. A bonding orbital for C2-C3 with 0.9291 electrons
__has 58.62% C 2 character in a sp2.52 hybrid
__has 41.38% C 3 character in a s0.95 p3 hybrid

4. A bonding orbital for C2-C7 with 0.9945 electrons
__has 53.96% C 2 character in a sp1.90 hybrid
__has 46.04% C 7 character in a sp2.72 hybrid

5. A bonding orbital for C2-H11 with 0.8315 electrons
__has 70.29% C 2 character in a s0.58 p3 hybrid
__has 29.71% H11 character in a s orbital

6. A bonding orbital for C3-H4 with 0.9924 electrons
__has 61.51% C 3 character in a sp2.84 hybrid
__has 38.49% H 4 character in a s orbital

7. A bonding orbital for C3-H5 with 0.9958 electrons
__has 61.48% C 3 character in a sp2.85 hybrid
__has 38.52% H 5 character in a s orbital

8. A bonding orbital for C3-H6 with 0.9857 electrons
__has 61.33% C 3 character in a s0.94 p3 hybrid
__has 38.67% H 6 character in a s orbital

9. A bonding orbital for C7-H8 with 0.9911 electrons
__has 61.43% C 7 character in a s0.93 p3 hybrid
__has 38.57% H 8 character in a s orbital

10. A bonding orbital for C7-H9 with 0.9933 electrons
__has 61.20% C 7 character in a s0.95 p3 hybrid
__has 38.80% H 9 character in a s orbital

11. A bonding orbital for C7-H10 with 0.9915 electrons
__has 62.49% C 7 character in a sp2.92 hybrid
__has 37.51% H10 character in a s orbital

16. A lone pair orbital for O1 with 0.9929 electrons
__made from a sp1.42 hybrid

17. A lone pair orbital for O1 with 0.2451 electrons
__made from a p3 hybrid

-With core pairs on: O 1 C 2 C 3 C 7 -

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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, 3, for C2-C3 with the second lone pair acceptor orbital, 17, for O1 is 40.4 kJ/mol.

The interaction of bonding donor orbital, 5, for C2-H11 with the second lone pair acceptor orbital, 17, for O1 is 206. 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.

21 ----- -3.102

20 ----- -3.266


19 ----- -4.381

18 ----- -5.245


17 -^--- -13.45


16 -^-v- -14.85

15 -^-v- -14.99

14 -^-v- -15.38

13 -^-v- -15.54

12 -^-v- -15.82


11 -^-v- -17.49

10 -^-v- -18.22


9 -^-v- -19.50


8 -^-v- -21.73


7 -^-v- -23.37


6 -^-v- -25.84


5 -^-v- -33.58


4 -^-v- -272.1

3 -^-v- -272.5


2 -^-v- -275.4


1 -^-v- -514.9

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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 = -194.0695521262 Hartrees

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