H19 H8 / | H17 - C16 H20 H9 - C3 H7 | \ | / \ / H18 C1 C2 C4 / | \ | \ H13 - C12 H10 H11 H6 H5 | \ H15 H14
The ion charge is 1. The multiplicity is 2.

## Atomic Charges and Dipole Moment

C1 charge= 0.216
C2 charge=-0.251
C3 charge= 0.046
C4 charge=-0.431
H5 charge= 0.170
H6 charge= 0.176
H7 charge= 0.199
H8 charge= 0.103
H9 charge= 0.093
H10 charge= 0.197
H11 charge= 0.180
C12 charge=-0.630
H13 charge= 0.262
H14 charge= 0.215
H15 charge= 0.227
C16 charge=-0.507
H17 charge= 0.227
H18 charge= 0.207
H19 charge= 0.158
H20 charge= 0.138
with a dipole moment of 6.63951 Debye

## Bond Angles:

for C3-C2-C1: angle=110.2 deg___ for C4-C3-C2: angle=103.0 deg___
for H5-C4-C3: angle=112.1 deg___ for H6-C4-C3: angle=112.3 deg___
for H7-C4-C3: angle=104.5 deg___ for H8-C3-C2: angle=112.8 deg___
for H9-C3-C2: angle=113.3 deg___ for H10-C2-C1: angle=100.6 deg___
for H11-C2-C1: angle=100.2 deg___ for C12-C1-C2: angle=102.4 deg___
for H13-C12-C1: angle=105.7 deg___ for H14-C12-C1: angle=114.0 deg___
for H15-C12-C1: angle=113.8 deg___ for C16-C1-C2: angle=108.6 deg___
for H17-C16-C1: angle=107.3 deg___ for H18-C16-C1: angle=113.3 deg___
for H19-C16-C1: angle=113.5 deg___ for H20-C1-C2: angle=96.24 deg___

## 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

-With core pairs on:-

#### Up Electrons

-With core pairs on:-

#### 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.

## 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.

29 ----- -2.793
28 ----- -2.859

27 ----- -3.507

26 ----- -4.750

25 -^--- -11.96

24 -^-v- -12.98

23 -^-v- -13.35

22 -^-v- -13.56

21 -^-v- -13.74

20 -^-v- -14.00

19 -^-v- -14.19

18 -^-v- -14.40

17 -^-v- -14.88

16 -^-v- -15.51

15 -^-v- -16.12

14 -^-v- -16.26

13 -^-v- -16.99

12 -^-v- -19.06

11 -^-v- -19.46

10 -^-v- -21.56

9 -^-v- -22.03

8 -^-v- -24.25

7 -^-v- -25.52

6 -^-v- -271.0
5 -^-v- -271.0

4 -^-v- -271.1

3 -^-v- -271.6

2 -^-v- -272.7

1 -^-v- -273.0

## 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 = -236.7938727253 Hartrees