## GeCP+ ion

 GE3 - C1 E P2
The ion charge is 1.

## Atomic Charges and Dipole Moment

C1 charge=-0.277
P2 charge= 0.520
GE3 charge= 0.757
with a dipole moment of 0.71992 Debye

## Bond Lengths:

between C1 and P2: distance=1.586 ang___ between C1 and GE3: distance=1.896 ang___
between P2 and GE3: distance=3.482 ang___

## Bond Angles:

for GE3-C1-P2: angle=179.8 deg___

## Bond Orders (Mulliken):

between C1 and P2: order=2.377___ between C1 and GE3: order=1.249___
between P2 and GE3: order=0.276___

## 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-P2 with 1.9989 electrons
__has 67.21% C 1 character in a sp0.91 hybrid
__has 32.79% P 2 character in a sp2.80 hybrid

2. A bonding orbital for C1-P2 with 1.9403 electrons
__has 68.35% C 1 character in a p-pi orbital ( 99.94% p 0.06% d)
__has 31.65% P 2 character in a p-pi orbital ( 98.61% p 1.39% d)

3. A bonding orbital for C1-P2 with 1.9403 electrons
__has 68.35% C 1 character in a p-pi orbital ( 99.94% p 0.06% d)
__has 31.65% P 2 character in a p-pi orbital ( 98.61% p 1.39% d)

4. A bonding orbital for C1-Ge3 with 1.9957 electrons
__has 83.17% C 1 character in a sp1.09 hybrid
__has 16.83% Ge 3 character in a s0.41 p3 hybrid

25. A lone pair orbital for P2 with 1.9828 electrons

26. A lone pair orbital for Ge3 with 1.9868 electrons

-With core pairs on: C 1 P 2 P 2 P 2 P 2 P 2 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 Ge 3 -

#### 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 the second bonding donor orbital, 2, for C1-P2 with the second lone pair acceptor orbital, 27, for Ge3 is 72.7 kJ/mol.

The interaction of the third bonding donor orbital, 3, for C1-P2 with the third lone pair acceptor orbital, 28, for Ge3 is 72.7 kJ/mol.

The interaction of lone pair donor orbital, 25, for P2 with the antibonding acceptor orbital, 81, for C1-Ge3 is 55.0 kJ/mol.

The interaction of lone pair donor orbital, 26, for Ge3 with the antibonding acceptor orbital, 78, for C1-P2 is 60.9 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.

30 ----- -7.396 29 ----- -7.396

28 ----- -10.23 27 ----- -10.24

26 -^-v- -13.15 25 -^-v- -13.15
24 -^-v- -13.20

23 -^-v- -15.58

22 -^-v- -20.03

21 -^-v- -23.53

20 -^-v- -38.23
19 -^-v- -38.24 18 -^-v- -38.24

17 -^-v- -38.48 16 -^-v- -38.48

15 -^-v- -122.4

14 -^-v- -122.8 13 -^-v- -122.8

12 -^-v- -129.7

11 -^-v- -130.0 10 -^-v- -130.0

9 -^-v- -170.7

8 -^-v- -177.5

7 -^-v- -273.0

6 -^-v- -1200.
5 -^-v- -1200. 4 -^-v- -1200.

3 -^-v- -1345.

2 -^-v- -2075.

1 -^-v- -10793

## 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 = -2456.0312056007 Hartrees