## (CH3)2CH+, isopropyl cation

 H9 H7 \ / H8 - C6 H3 \ / C1 - C2 / | \ H10 H5 H4
The ion charge is 1.

## Atomic Charges and Dipole Moment

C1 charge= 0.430
C2 charge=-0.488
H3 charge= 0.225
H4 charge= 0.245
H5 charge= 0.246
C6 charge=-0.473
H7 charge= 0.220
H8 charge= 0.242
H9 charge= 0.243
H10 charge= 0.107
with a dipole moment of 1.35717 Debye

## Bond Lengths:

between C1 and C2: distance=1.439 ang___ between C1 and H3: distance=2.167 ang___
between C1 and C6: distance=1.439 ang___ between C1 and H7: distance=2.164 ang___
between C1 and H10: distance=1.105 ang___ between C2 and H3: distance=1.099 ang___
between C2 and H4: distance=1.121 ang___ between C2 and H5: distance=1.121 ang___
between C6 and H7: distance=1.098 ang___ between C6 and H8: distance=1.120 ang___
between C6 and H9: distance=1.121 ang___

## Bond Angles:

for H3-C2-C1: angle=116.6 deg___ for H4-C2-C1: angle=108.2 deg___
for H5-C2-C1: angle=108.2 deg___ for C6-C1-C2: angle=126.3 deg___
for H7-C6-C1: angle=116.4 deg___ for H8-C6-C1: angle=108.8 deg___
for H9-C6-C1: angle=107.9 deg___ for H10-C1-C2: angle=116.7 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=0.922___ between C1 and H3: order=-0.050___
between C1 and C6: order=0.922___ between C1 and H7: order=-0.051___
between C1 and H10: order=0.868___ between C2 and H3: order=0.976___
between C2 and H4: order=0.892___ between C2 and H5: order=0.893___
between C6 and H7: order=0.976___ between C6 and H8: order=0.896___
between C6 and H9: order=0.889___

## 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. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for C1-C2 with 1.9937 electrons
__has 49.88% C 1 character in a sp1.77 hybrid
__has 50.12% C 2 character in a sp2.35 hybrid

2. A bonding orbital for C1-C6 with 1.9937 electrons
__has 49.89% C 1 character in a sp1.77 hybrid
__has 50.11% C 6 character in a sp2.35 hybrid

3. A bonding orbital for C1-H10 with 1.9796 electrons
__has 60.72% C 1 character in a sp2.55 hybrid
__has 39.28% H10 character in a s orbital

4. A bonding orbital for C2-H3 with 1.9918 electrons
__has 62.97% C 2 character in a sp2.65 hybrid
__has 37.03% H 3 character in a s orbital

5. A bonding orbital for C2-H4 with 1.9292 electrons
__has 64.10% C 2 character in a s0.82 p3 hybrid
__has 35.90% H 4 character in a s orbital

6. A bonding orbital for C2-H5 with 1.9294 electrons
__has 64.11% C 2 character in a s0.82 p3 hybrid
__has 35.89% H 5 character in a s orbital

7. A bonding orbital for C6-H7 with 1.9917 electrons
__has 62.94% C 6 character in a sp2.66 hybrid
__has 37.06% H 7 character in a s orbital

8. A bonding orbital for C6-H8 with 1.9318 electrons
__has 64.11% C 6 character in a s0.83 p3 hybrid
__has 35.89% H 8 character in a s orbital

9. A bonding orbital for C6-H9 with 1.9275 electrons
__has 64.10% C 6 character in a s0.81 p3 hybrid
__has 35.90% H 9 character in a s orbital

13. A lone pair orbital for C1 with 0.2563 electrons
__made from a p-pi orbital ( 99.98% p)

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

#### 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, 5, for C2-H4 with the lone pair acceptor orbital, 13, for C1 is 87.6 kJ/mol.

The interaction of bonding donor orbital, 6, for C2-H5 with the lone pair acceptor orbital, 13, for C1 is 87.4 kJ/mol.

The interaction of bonding donor orbital, 8, for C6-H8 with the lone pair acceptor orbital, 13, for C1 is 83.0 kJ/mol.

The interaction of bonding donor orbital, 9, for C6-H9 with the lone pair acceptor orbital, 13, for C1 is 91.2 kJ/mol.

## 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.

16 ----- -3.115

15 ----- -3.340

14 ----- -3.932

13 ----- -10.44

12 -^-v- -15.14

11 -^-v- -15.44

10 -^-v- -15.62

9 -^-v- -16.98
8 -^-v- -17.01

7 -^-v- -18.31

6 -^-v- -20.43

5 -^-v- -23.93

4 -^-v- -26.71

3 -^-v- -272.7 2 -^-v- -272.7

1 -^-v- -275.3

## 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 = -118.2399434783 Hartrees

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