## GeCl2 triplet

 CL3 - GE1 - CL2
The multiplicity is 3.

## Atomic Charges and Dipole Moment

GE1 charge= 0.162
CL2 charge=-0.081
CL3 charge=-0.080
with a dipole moment of 0.00143 Debye

## Bond Lengths:

between GE1 and CL2: distance=2.304 ang___ between GE1 and CL3: distance=2.304 ang___
between CL2 and CL3: distance=4.608 ang___

## Bond Angles:

for CL3-GE1-CL2: angle=179.9 deg___

## Bond Orders (Mulliken):

between GE1 and CL2: order=0.706___ between GE1 and CL3: order=0.706___
between CL2 and CL3: order=0.153___

## 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 Ge1-Cl2 with 0.9474 electrons
__has 52.91% Ge 1 character in a sp1.00 hybrid
__has 47.09% Cl 2 character in a s0.10 p3 hybrid

2. A bonding orbital for Ge1-Cl3 with 0.9473 electrons
__has 52.92% Ge 1 character in a sp1.00 hybrid
__has 47.08% Cl 3 character in a s0.10 p3 hybrid

27. A lone pair orbital for Ge1 with 0.9969 electrons
__made from a p-pi orbital (100.00% p)

28. A lone pair orbital for Ge1 with 0.9969 electrons
__made from a p-pi orbital (100.00% p)

29. A lone pair orbital for Cl2 with 0.9989 electrons
__made from a p-pi orbital ( 99.99% p)

30. A lone pair orbital for Cl2 with 0.9989 electrons
__made from a p-pi orbital ( 99.99% p)

31. A lone pair orbital for Cl2 with 0.9892 electrons
__made from a s orbital

32. A lone pair orbital for Cl3 with 0.9989 electrons
__made from a p-pi orbital ( 99.99% p)

33. A lone pair orbital for Cl3 with 0.9989 electrons
__made from a p-pi orbital ( 99.99% p)

34. A lone pair orbital for Cl3 with 0.9892 electrons
__made from a s orbital

-With core pairs on:Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 -

#### Up Electrons

1. A bonding orbital for Ge1-Cl2 with 0.9963 electrons
__has 22.20% Ge 1 character in a sp1.01 hybrid
__has 77.80% Cl 2 character in a s0.48 p3 hybrid

2. A bonding orbital for Ge1-Cl3 with 0.9963 electrons
__has 22.19% Ge 1 character in a sp1.01 hybrid
__has 77.81% Cl 3 character in a s0.48 p3 hybrid

29. A lone pair orbital for Cl2 with 0.9940 electrons
__made from a sp0.16 hybrid

30. A lone pair orbital for Cl2 with 0.9869 electrons
__made from a p-pi orbital ( 99.96% p)

31. A lone pair orbital for Cl2 with 0.9869 electrons
__made from a p-pi orbital ( 99.96% p)

32. A lone pair orbital for Cl3 with 0.9940 electrons
__made from a sp0.16 hybrid

33. A lone pair orbital for Cl3 with 0.9869 electrons
__made from a p-pi orbital ( 99.96% p)

34. A lone pair orbital for Cl3 with 0.9869 electrons
__made from a p-pi orbital ( 99.96% p)

-With core pairs on:Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Ge 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 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 lone pair donor orbital, 30, for Cl2 with the lone pair acceptor orbital, 27, for Ge1 is 20.5 kJ/mol.

The interaction of the third lone pair donor orbital, 31, for Cl2 with the second lone pair acceptor orbital, 28, for Ge1 is 20.5 kJ/mol.

The interaction of the second lone pair donor orbital, 33, for Cl3 with the lone pair acceptor orbital, 27, for Ge1 is 20.5 kJ/mol.

The interaction of the third lone pair donor orbital, 34, for Cl3 with the second lone pair acceptor orbital, 28, for Ge1 is 20.5 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. Only the spin up electron orbital energies are given.

38 ----- 2.576
37 ----- 2.468

36 ----- -0.274

35 ----- -4.680

34 -^--- -4.529

33 -^--- -7.215

32 -^-v- -8.466

31 -^-v- -8.570

30 -^-v- -8.768

29 -^-v- -8.877

28 -^-v- -10.71

27 -^-v- -13.68

26 -^-v- -20.74

25 -^-v- -20.86

24 -^-v- -32.58
23 -^-v- -32.60

22 -^-v- -32.71

21 -^-v- -32.84
20 -^-v- -32.91

19 -^-v- -116.8

18 -^-v- -117.1

17 -^-v- -117.2

16 -^-v- -165.1

15 -^-v- -190.8 14 -^-v- -190.8
13 -^-v- -190.9 12 -^-v- -190.9

11 -^-v- -191.1 10 -^-v- -191.1

9 -^-v- -249.2 8 -^-v- -249.2

7 -^-v- -1194.
6 -^-v- -1195.

5 -^-v- -1195.

4 -^-v- -1339.

3 -^-v- -2730. 2 -^-v- -2730.

1 -^-v- -10788

## 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 = -2997.3459948248 Hartrees

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