## GeCl2O

 CL3 \ GE1 = O2 / CL4
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

## Atomic Charges and Dipole Moment

GE1 charge= 0.448
O2 charge=-0.359
CL3 charge=-0.041
CL4 charge=-0.047
with a dipole moment of 2.32449 Debye

## Bond Lengths:

between GE1 and O2: distance=1.656 ang___ between GE1 and CL3: distance=2.159 ang___
between GE1 and CL4: distance=2.153 ang___ between O2 and CL4: distance=3.395 ang___
between CL3 and CL4: distance=3.425 ang___

## Bond Angles:

for CL3-GE1-O2: angle=129.2 deg___ for CL4-GE1-O2: angle=125.5 deg___

## Bond Orders (Mulliken):

between GE1 and O2: order=1.801___ between GE1 and CL3: order=1.104___
between GE1 and CL4: order=1.104___ between O2 and CL4: order=0.058___
between CL3 and CL4: order=0.075___

## 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.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for Ge1-O2 with 1.9625 electrons
__has 25.43% Ge 1 character in a sp1.17 hybrid
__has 74.57% O 2 character in a s0.70 p3 hybrid

2. A bonding orbital for Ge1-O2 with 1.9995 electrons
__has 11.03% Ge 1 character in a p3 d0.07 hybrid
__has 88.97% O 2 character in a p-pi orbital ( 99.79% p 0.21% d)

3. A bonding orbital for Ge1-Cl3 with 1.9591 electrons
__has 24.66% Ge 1 character in a sp2.59 d0.06 hybrid
__has 75.34% Cl 3 character in a s0.48 p3 hybrid

4. A bonding orbital for Ge1-Cl4 with 1.9604 electrons
__has 24.46% Ge 1 character in a sp2.59 d0.06 hybrid
__has 75.54% Cl 4 character in a s0.50 p3 hybrid

30. A lone pair orbital for O2 with 1.9719 electrons

31. A lone pair orbital for O2 with 1.9142 electrons

32. A lone pair orbital for Cl3 with 1.9873 electrons

33. A lone pair orbital for Cl3 with 1.9697 electrons

34. A lone pair orbital for Cl3 with 1.9385 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

35. A lone pair orbital for Cl4 with 1.9874 electrons

36. A lone pair orbital for Cl4 with 1.9700 electrons

37. A lone pair orbital for Cl4 with 1.9374 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

107. A antibonding orbital for Ge1-O2 with 0.1039 electrons
__has 88.97% Ge 1 character in a p3 d0.07 hybrid
__has 11.03% O 2 character in a p-pi orbital ( 99.79% p 0.21% d)

108. A antibonding orbital for Ge1-Cl3 with 0.1054 electrons
__has 75.34% Ge 1 character in a sp2.59 d0.06 hybrid
__has 24.66% Cl 3 character in a s0.48 p3 hybrid

109. A antibonding orbital for Ge1-Cl4 with 0.1039 electrons
__has 75.54% Ge 1 character in a sp2.59 d0.06 hybrid
__has 24.46% Cl 4 character in a s0.50 p3 hybrid

-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 O 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 4 -

#### 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 Ge1-O2 with the antibonding acceptor orbital, 108, for Ge1-Cl3 is 30.4 kJ/mol.

The interaction of bonding donor orbital, 1, for Ge1-O2 with the antibonding acceptor orbital, 109, for Ge1-Cl4 is 32.0 kJ/mol.

The interaction of bonding donor orbital, 3, for Ge1-Cl3 with the antibonding acceptor orbital, 106, for Ge1-O2 is 33.9 kJ/mol.

The interaction of bonding donor orbital, 3, for Ge1-Cl3 with the antibonding acceptor orbital, 109, for Ge1-Cl4 is 40.2 kJ/mol.

The interaction of bonding donor orbital, 4, for Ge1-Cl4 with the antibonding acceptor orbital, 106, for Ge1-O2 is 31.2 kJ/mol.

The interaction of bonding donor orbital, 4, for Ge1-Cl4 with the antibonding acceptor orbital, 108, for Ge1-Cl3 is 38.3 kJ/mol.

The interaction of the second lone pair donor orbital, 31, for O2 with the antibonding acceptor orbital, 108, for Ge1-Cl3 is 66.0 kJ/mol.

The interaction of the second lone pair donor orbital, 31, for O2 with the antibonding acceptor orbital, 109, for Ge1-Cl4 is 64.0 kJ/mol.

The interaction of the second lone pair donor orbital, 33, for Cl3 with the antibonding acceptor orbital, 109, for Ge1-Cl4 is 30.6 kJ/mol.

The interaction of the third lone pair donor orbital, 34, for Cl3 with the second antibonding acceptor orbital, 107, for Ge1-O2 is 71.7 kJ/mol.

The interaction of the second lone pair donor orbital, 36, for Cl4 with the antibonding acceptor orbital, 108, for Ge1-Cl3 is 31.0 kJ/mol.

The interaction of the third lone pair donor orbital, 37, for Cl4 with the second antibonding acceptor orbital, 107, for Ge1-O2 is 73.3 kJ/mol.

The interaction of antibonding donor orbital, 108, for Ge1-Cl3 with the antibonding acceptor orbital, 106, for Ge1-O2 is 48.9 kJ/mol.

The interaction of antibonding donor orbital, 109, for Ge1-Cl4 with the antibonding acceptor orbital, 106, for Ge1-O2 is 40.9 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.

41 ----- 0.686

40 ----- -0.243

39 ----- -3.498

38 ----- -4.499

37 -^-v- -7.558

36 -^-v- -8.066

35 -^-v- -8.739

34 -^-v- -9.038
33 -^-v- -9.131

32 -^-v- -9.821

31 -^-v- -10.26

30 -^-v- -11.15

29 -^-v- -13.99

28 -^-v- -21.27

27 -^-v- -21.81

26 -^-v- -23.35

25 -^-v- -33.65
24 -^-v- -33.68
23 -^-v- -33.71
22 -^-v- -33.73

21 -^-v- -33.87

20 -^-v- -117.9

19 -^-v- -118.0

18 -^-v- -118.1

17 -^-v- -166.1

16 -^-v- -191.4
15 -^-v- -191.4
14 -^-v- -191.4
13 -^-v- -191.5

12 -^-v- -191.7
11 -^-v- -191.8

10 -^-v- -249.8
9 -^-v- -249.8

8 -^-v- -507.1

7 -^-v- -1195. 6 -^-v- -1195.
5 -^-v- -1195.

4 -^-v- -1340.

3 -^-v- -2731.
2 -^-v- -2731.

1 -^-v- -10789

## 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 = -3072.6785014629 Hartrees