CH3GeOCl

H3O7
\ //
C1 - GE2
/ | \
H5H4CL6
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

C1 charge=-0.633
GE2 charge= 0.631
H3 charge= 0.230
H4 charge= 0.234
H5 charge= 0.202
CL6 charge=-0.166
O7 charge=-0.499
with a dipole moment of 4.66090 Debye

Bond Lengths:

between C1 and GE2: distance=1.959 ang___ between C1 and H3: distance=1.101 ang___
between C1 and H4: distance=1.101 ang___ between C1 and H5: distance=1.097 ang___
between C1 and CL6: distance=3.459 ang___ between C1 and O7: distance=3.243 ang___
between GE2 and CL6: distance=2.185 ang___ between GE2 and O7: distance=1.656 ang___

Bond Angles:

for H3-C1-GE2: angle=105.9 deg___ for H4-C1-GE2: angle=105.6 deg___
for H5-C1-GE2: angle=110.7 deg___ for CL6-GE2-C1: angle=113.0 deg___
for O7-GE2-C1: angle=127.3 deg___

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Bond Orders (Mulliken):

between C1 and GE2: order=1.027___ between C1 and H3: order=0.940___
between C1 and H4: order=0.942___ between C1 and H5: order=0.954___
between C1 and CL6: order=0.068___ between C1 and O7: order=0.056___
between GE2 and CL6: order=1.004___ between GE2 and O7: order=1.794___

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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 C1-Ge2 with 1.9459 electrons
__has 67.95% C 1 character in a s0.65 p3 hybrid
__has 32.05% Ge 2 character in a sp1.64 hybrid

2. A bonding orbital for C1-H3 with 1.9889 electrons
__has 63.29% C 1 character in a sp2.69 hybrid
__has 36.71% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9895 electrons
__has 63.36% C 1 character in a sp2.67 hybrid
__has 36.64% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9942 electrons
__has 63.24% C 1 character in a sp2.53 hybrid
__has 36.76% H 5 character in a s orbital

5. A bonding orbital for Ge2-Cl6 with 1.9667 electrons
__has 21.77% Ge 2 character in a s0.91 p3 d0.07 hybrid
__has 78.23% Cl 6 character in a s0.58 p3 hybrid

6. A bonding orbital for Ge2-O7 with 1.9928 electrons
__has 13.32% Ge 2 character in a s0.17 p3 d0.06 hybrid
__has 86.68% O 7 character in a s0.08 p3 hybrid

7. A bonding orbital for Ge2-O7 with 1.9713 electrons
__has 21.23% Ge 2 character in a sp1.84 hybrid
__has 78.77% O 7 character in a s0.83 p3 hybrid

29. A lone pair orbital for Cl6 with 1.9907 electrons
__made from a sp0.20 hybrid

30. A lone pair orbital for Cl6 with 1.9746 electrons
__made from a p3 hybrid

31. A lone pair orbital for Cl6 with 1.9414 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

32. A lone pair orbital for O7 with 1.9814 electrons
__made from a sp0.35 hybrid

33. A lone pair orbital for O7 with 1.9199 electrons
__made from a s0.05 p3 hybrid

113. A antibonding orbital for Ge2-Cl6 with 0.1013 electrons
__has 78.23% Ge 2 character in a s0.91 p3 d0.07 hybrid
__has 21.77% Cl 6 character in a s0.58 p3 hybrid

-With core pairs on: C 1 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Cl 6 Cl 6 Cl 6 Cl 6 Cl 6 O 7 -

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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-Ge2 with the antibonding acceptor orbital, 113, for Ge2-Cl6 is 64.9 kJ/mol.

The interaction of bonding donor orbital, 1, for C1-Ge2 with the second antibonding acceptor orbital, 115, for Ge2-O7 is 51.0 kJ/mol.

The interaction of bonding donor orbital, 5, for Ge2-Cl6 with the antibonding acceptor orbital, 109, for C1-Ge2 is 31.0 kJ/mol.

The interaction of bonding donor orbital, 5, for Ge2-Cl6 with the second antibonding acceptor orbital, 115, for Ge2-O7 is 27.4 kJ/mol.

The interaction of the second bonding donor orbital, 7, for Ge2-O7 with the antibonding acceptor orbital, 113, for Ge2-Cl6 is 22.7 kJ/mol.

The interaction of the second lone pair donor orbital, 30, for Cl6 with the second antibonding acceptor orbital, 115, for Ge2-O7 is 24.7 kJ/mol.

The interaction of the third lone pair donor orbital, 31, for Cl6 with the antibonding acceptor orbital, 114, for Ge2-O7 is 56.4 kJ/mol.

The interaction of the second lone pair donor orbital, 33, for O7 with the antibonding acceptor orbital, 109, for C1-Ge2 is 33.3 kJ/mol.

The interaction of the second lone pair donor orbital, 33, for O7 with the antibonding acceptor orbital, 113, for Ge2-Cl6 is 88.5 kJ/mol.

The interaction of antibonding donor orbital, 113, for Ge2-Cl6 with the antibonding acceptor orbital, 109, for C1-Ge2 is 33.3 kJ/mol.

The interaction of antibonding donor orbital, 113, for Ge2-Cl6 with the second antibonding acceptor orbital, 115, for Ge2-O7 is 27.8 kJ/mol.

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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.

37 ----- 0.746

36 ----- 0.333


35 ----- -2.777

34 ----- -2.945


33 -^-v- -6.648

32 -^-v- -7.358

31 -^-v- -8.003

30 -^-v- -8.654

29 -^-v- -8.980

28 -^-v- -9.792


27 -^-v- -11.32
26 -^-v- -11.41


25 -^-v- -12.90


24 -^-v- -18.44


23 -^-v- -20.62


22 -^-v- -22.43


21 -^-v- -32.40
20 -^-v- -32.43
19 -^-v- -32.53 18 -^-v- -32.53

17 -^-v- -32.67


16 -^-v- -116.6

15 -^-v- -116.8

14 -^-v- -116.9


13 -^-v- -164.8


12 -^-v- -190.5
11 -^-v- -190.5

10 -^-v- -190.7


9 -^-v- -248.9


8 -^-v- -267.7


7 -^-v- -506.1


6 -^-v- -1194. 5 -^-v- -1194.
4 -^-v- -1194.


3 -^-v- -1339.


2 -^-v- -2730.


1 -^-v- -10787

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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 = -2652.3367683386 Hartrees

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