CH3GaCl2, methylgallane dichloride

H3CL7
\ |
H5 - C1 - GA2
/ |
H4CL6
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=-0.610
GA2 charge= 0.440
H3 charge= 0.198
H4 charge= 0.197
H5 charge= 0.195
CL6 charge=-0.205
CL7 charge=-0.216
with a dipole moment of 3.28600 Debye

Bond Lengths:

between C1 and GA2: distance=1.969 ang___ between C1 and H3: distance=1.101 ang___
between C1 and H4: distance=1.102 ang___ between C1 and H5: distance=1.099 ang___
between C1 and CL6: distance=3.706 ang___ between C1 and CL7: distance=3.644 ang___
between GA2 and CL6: distance=2.175 ang___ between GA2 and CL7: distance=2.178 ang___
between CL6 and CL7: distance=3.573 ang___

Bond Angles:

for H3-C1-GA2: angle=108.1 deg___ for H4-C1-GA2: angle=107.6 deg___
for H5-C1-GA2: angle=110.0 deg___ for CL6-GA2-C1: angle=126.7 deg___
for CL7-GA2-C1: angle=122.9 deg___

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Bond Orders (Mulliken):

between C1 and GA2: order=1.038___ between C1 and H3: order=0.946___
between C1 and H4: order=0.943___ between C1 and H5: order=0.958___
between C1 and CL6: order=0.060___ between C1 and CL7: order=0.074___
between GA2 and CL6: order=1.004___ between GA2 and CL7: order=1.000___
between CL6 and CL7: order=0.056___

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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-Ga2 with 1.9514 electrons
__has 75.14% C 1 character in a s0.73 p3 hybrid
__has 24.86% Ga 2 character in a sp1.26 hybrid

2. A bonding orbital for C1-H3 with 1.9919 electrons
__has 62.64% C 1 character in a sp2.75 hybrid
__has 37.36% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9914 electrons
__has 62.61% C 1 character in a sp2.77 hybrid
__has 37.39% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9947 electrons
__has 62.72% C 1 character in a sp2.65 hybrid
__has 37.28% H 5 character in a s orbital

5. A bonding orbital for Ga2-Cl6 with 1.9709 electrons
__has 17.22% Ga 2 character in a sp2.47 hybrid
__has 82.78% Cl 6 character in a s0.87 p3 hybrid

6. A bonding orbital for Ga2-Cl7 with 1.9716 electrons
__has 17.04% Ga 2 character in a sp2.52 hybrid
__has 82.96% Cl 7 character in a s0.88 p3 hybrid

32. A lone pair orbital for Ga2 with 0.1182 electrons
__made from a p-pi orbital ( 99.16% p 0.84% d)

33. A lone pair orbital for Cl6 with 1.9884 electrons
__made from a sp0.29 hybrid

34. A lone pair orbital for Cl6 with 1.9705 electrons
__made from a p3 hybrid

35. A lone pair orbital for Cl6 with 1.9427 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

36. A lone pair orbital for Cl7 with 1.9888 electrons
__made from a sp0.30 hybrid

37. A lone pair orbital for Cl7 with 1.9708 electrons
__made from a p3 hybrid

38. A lone pair orbital for Cl7 with 1.9432 electrons
__made from a p-pi orbital ( 99.93% p 0.06% d)

-With core pairs on: C 1 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Cl 6 Cl 6 Cl 6 Cl 6 Cl 6 Cl 7 Cl 7 Cl 7 Cl 7 Cl 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-Ga2 with the antibonding acceptor orbital, 123, for Ga2-Cl6 is 51.0 kJ/mol.

The interaction of bonding donor orbital, 1, for C1-Ga2 with the antibonding acceptor orbital, 124, for Ga2-Cl7 is 50.2 kJ/mol.

The interaction of bonding donor orbital, 5, for Ga2-Cl6 with the antibonding acceptor orbital, 119, for C1-Ga2 is 26.4 kJ/mol.

The interaction of bonding donor orbital, 5, for Ga2-Cl6 with the antibonding acceptor orbital, 124, for Ga2-Cl7 is 25.1 kJ/mol.

The interaction of bonding donor orbital, 6, for Ga2-Cl7 with the antibonding acceptor orbital, 119, for C1-Ga2 is 24.7 kJ/mol.

The interaction of bonding donor orbital, 6, for Ga2-Cl7 with the antibonding acceptor orbital, 123, for Ga2-Cl6 is 24.4 kJ/mol.

The interaction of the second lone pair donor orbital, 34, for Cl6 with the antibonding acceptor orbital, 124, for Ga2-Cl7 is 33.1 kJ/mol.

The interaction of the third lone pair donor orbital, 35, for Cl6 with the lone pair acceptor orbital, 32, for Ga2 is 83.6 kJ/mol.

The interaction of the second lone pair donor orbital, 37, for Cl7 with the antibonding acceptor orbital, 123, for Ga2-Cl6 is 32.9 kJ/mol.

The interaction of the third lone pair donor orbital, 38, for Cl7 with the lone pair acceptor orbital, 32, for Ga2 is 84.1 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.

41 ----- 0.398

40 ----- 0.204


39 ----- -2.272

38 ----- -2.412


37 -^-v- -7.530

36 -^-v- -7.667

35 -^-v- -7.785

34 -^-v- -8.233

33 -^-v- -8.842

32 -^-v- -9.153


31 -^-v- -10.66
30 -^-v- -10.73

29 -^-v- -11.67


28 -^-v- -17.59


27 -^-v- -19.60

26 -^-v- -20.09


25 -^-v- -22.29
24 -^-v- -22.32
23 -^-v- -22.36

22 -^-v- -22.52
21 -^-v- -22.56


20 -^-v- -100.3

19 -^-v- -100.4

18 -^-v- -100.6


17 -^-v- -145.6


16 -^-v- -189.9
15 -^-v- -190.0
14 -^-v- -190.0
13 -^-v- -190.0

12 -^-v- -190.2
11 -^-v- -190.2


10 -^-v- -248.3
9 -^-v- -248.4


8 -^-v- -267.1


7 -^-v- -1096. 6 -^-v- -1096.
5 -^-v- -1096.


4 -^-v- -1234.


3 -^-v- -2729.
2 -^-v- -2729.


1 -^-v- -10077

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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 = -2885.2703493386 Hartrees

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