GeH3OH, hydroxylgermane

H3H6H5
\ | /
O1 - GE2
\
H4
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

O1 charge=-0.616
GE2 charge= 0.168
H3 charge= 0.410
H4 charge= 0.049
H5 charge=-0.002
H6 charge=-0.008
with a dipole moment of 1.83959 Debye

Bond Lengths:

between O1 and GE2: distance=1.836 ang___ between O1 and H3: distance=0.975 ang___
between GE2 and H4: distance=1.544 ang___ between GE2 and H5: distance=1.555 ang___
between GE2 and H6: distance=1.556 ang___

Bond Angles:

for H3-O1-GE2: angle=109.9 deg___ for H4-GE2-O1: angle=103.6 deg___
for H5-GE2-O1: angle=109.7 deg___ for H6-GE2-O1: angle=109.8 deg___

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Bond Orders (Mulliken):

between O1 and GE2: order=0.972___ between O1 and H3: order=0.870___
between GE2 and H4: order=0.963___ between GE2 and H5: order=0.964___
between GE2 and H6: order=0.961___

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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 O1-Ge2 with 1.9905 electrons
__has 83.24% O 1 character in a sp2.53 hybrid
__has 16.76% Ge 2 character in a s0.86 p3 hybrid

2. A bonding orbital for O1-H3 with 1.9951 electrons
__has 75.76% O 1 character in a s0.88 p3 hybrid
__has 24.24% H 3 character in a s orbital

3. A bonding orbital for Ge2-H4 with 1.9787 electrons
__has 39.38% Ge 2 character in a sp2.75 hybrid
__has 60.62% H 4 character in a s orbital

4. A bonding orbital for Ge2-H5 with 1.9762 electrons
__has 38.72% Ge 2 character in a sp2.84 hybrid
__has 61.28% H 5 character in a s orbital

5. A bonding orbital for Ge2-H6 with 1.9759 electrons
__has 38.64% Ge 2 character in a sp2.85 hybrid
__has 61.36% H 6 character in a s orbital

21. A lone pair orbital for O1 with 1.9882 electrons
__made from a sp1.04 hybrid

22. A lone pair orbital for O1 with 1.9742 electrons
__made from a p3 hybrid

-With core pairs on: O 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 -

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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, 3, for Ge2-H4 with the antibonding acceptor orbital, 69, for O1-Ge2 is 30.1 kJ/mol.

The interaction of bonding donor orbital, 4, for Ge2-H5 with the antibonding acceptor orbital, 69, for O1-Ge2 is 40.7 kJ/mol.

The interaction of bonding donor orbital, 5, for Ge2-H6 with the antibonding acceptor orbital, 69, for O1-Ge2 is 42.5 kJ/mol.

The interaction of the second lone pair donor orbital, 22, for O1 with the antibonding acceptor orbital, 72, for Ge2-H5 is 26.1 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.

26 ----- 1.490

25 ----- 1.190

24 ----- 0.574


23 ----- -1.071


22 -^-v- -6.693


21 -^-v- -7.838

20 -^-v- -8.772
19 -^-v- -8.816


18 -^-v- -11.15


17 -^-v- -14.17


16 -^-v- -23.85


15 -^-v- -31.12 14 -^-v- -31.13
13 -^-v- -31.20 12 -^-v- -31.20

11 -^-v- -31.33


10 -^-v- -115.4 9 -^-v- -115.4
8 -^-v- -115.5


7 -^-v- -163.5


6 -^-v- -506.1


5 -^-v- -1193.
4 -^-v- -1193.
3 -^-v- -1193.


2 -^-v- -1337.


1 -^-v- -10786

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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 = -2154.5486043192 Hartrees

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