## CH3CH2+, ethyl cation

 H6 / C2 - H7 // | H5 - C1 - H3 / H4
The ion charge is 1.

## Atomic Charges and Dipole Moment

C1 charge=-0.000
C2 charge=-0.007
H3 charge= 0.234
H4 charge= 0.192
H5 charge= 0.192
H6 charge= 0.194
H7 charge= 0.193
with a dipole moment of 1.29803 Debye

## Bond Lengths:

between C1 and C2: distance=1.389 ang___ between C1 and H3: distance=1.328 ang___
between C1 and H4: distance=1.100 ang___ between C1 and H5: distance=1.100 ang___
between C2 and H3: distance=1.328 ang___ between C2 and H6: distance=1.101 ang___
between C2 and H7: distance=1.100 ang___

## Bond Angles:

for H3-C1-C2: angle=58.48 deg___ for H4-C1-C2: angle=120.7 deg___
for H5-C1-C2: angle=120.7 deg___ for H6-C2-C1: angle=120.7 deg___
for H7-C2-C1: angle=120.7 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=1.300___ between C1 and H3: order=0.462___
between C1 and H4: order=0.918___ between C1 and H5: order=0.918___
between C2 and H3: order=0.462___ between C2 and H6: order=0.918___
between C2 and H7: order=0.918___

## 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 1.9983 electrons
__has 50.00% C 1 character in a sp1.98 hybrid
__has 50.00% C 2 character in a sp1.98 hybrid

2. A bonding orbital for C1-H4 with 1.9889 electrons
__has 63.64% C 1 character in a sp2.17 hybrid
__has 36.36% H 4 character in a s orbital

3. A bonding orbital for C1-H5 with 1.9889 electrons
__has 63.64% C 1 character in a sp2.17 hybrid
__has 36.36% H 5 character in a s orbital

4. A bonding orbital for C2-H6 with 1.9889 electrons
__has 63.64% C 2 character in a sp2.17 hybrid
__has 36.36% H 6 character in a s orbital

5. A bonding orbital for C2-H7 with 1.9890 electrons
__has 63.64% C 2 character in a sp2.17 hybrid
__has 36.36% H 7 character in a s orbital

8. A lone pair orbital for C1 with 0.6623 electrons
__made from a s0.11 p3 hybrid

9. A lone pair orbital for C2 with 0.6617 electrons
__made from a s0.11 p3 hybrid

10. A lone pair orbital for H3 with 0.6804 electrons

-With core pairs on: C 1 C 2 -

#### 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, 1, for C1-C2 with the lone pair acceptor orbital, 8, for C1 is 67.3 kJ/mol.

The interaction of bonding donor orbital, 1, for C1-C2 with the lone pair acceptor orbital, 9, for C2 is 67.2 kJ/mol.

The interaction of lone pair donor orbital, 8, for C1 with the antibonding acceptor orbital, 74, for C1-C2 is 22.5 kJ/mol.

The interaction of lone pair donor orbital, 9, for C2 with the antibonding acceptor orbital, 74, for C1-C2 is 22.5 kJ/mol.

The interaction of bonding donor orbital, 1, for C1-C2 with the lone pair acceptor orbital, 10, for H3 is 87.8 kJ/mol.

The interaction of bonding donor orbital, 2, for C1-H4 with the lone pair acceptor orbital, 10, for H3 is 19.0 kJ/mol.

The interaction of bonding donor orbital, 3, for C1-H5 with the lone pair acceptor orbital, 10, for H3 is 19.2 kJ/mol.

The interaction of bonding donor orbital, 4, for C2-H6 with the lone pair acceptor orbital, 10, for H3 is 19.1 kJ/mol.

The interaction of bonding donor orbital, 5, for C2-H7 with the lone pair acceptor orbital, 10, for H3 is 19.0 kJ/mol.

The interaction of lone pair donor orbital, 8, for C1 with the lone pair acceptor orbital, 10, for H3 is 8012 kJ/mol.

The interaction of lone pair donor orbital, 9, for C2 with the lone pair acceptor orbital, 10, for H3 is 8016 kJ/mol.

The interaction of lone pair donor orbital, 10, for H3 with the antibonding acceptor orbital, 75, for C1-H4 is 2.59 kJ/mol.

The interaction of lone pair donor orbital, 10, for H3 with the antibonding acceptor orbital, 76, for C1-H5 is 2.63 kJ/mol.

The interaction of lone pair donor orbital, 10, for H3 with the antibonding acceptor orbital, 77, for C2-H6 is 2.63 kJ/mol.

The interaction of lone pair donor orbital, 10, for H3 with the antibonding acceptor orbital, 78, for C2-H7 is 2.59 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.

12 ----- -3.846

11 ----- -4.275

10 ----- -6.247

9 ----- -10.04

8 -^-v- -16.26

7 -^-v- -17.28

6 -^-v- -18.98

5 -^-v- -19.35

4 -^-v- -22.00

3 -^-v- -28.29

2 -^-v- -275.3
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 = -78.8783511659 Hartrees