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Tell me about the atomic charges, dipole moment,
bond lengths,
angles,
bond orders,
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1. A bonding orbital for Ga1-Ga2 with 1.0000 electrons
2. A bonding orbital for Ga1-Ga2 with 1.0000 electrons
3. A bonding orbital for Ga1-Ga2 with 1.0000 electrons
32. A lone pair orbital for Ga1 with 0.9993 electrons
33. A lone pair orbital for Ga2 with 0.9993 electrons
-With core pairs on:Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 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 -
1. A bonding orbital for Ga1-Ga2 with 1.0000 electrons
-With core pairs on:Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 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 -
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37 ----- 1.538
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Total electronic energy = -3849.3521530205 Hartrees
*This is an excited state, according to our calculations.
This result is unlike B2 where the
ground state configuration includes the quintet state.
Please see also the triplet
state, which is probably the ground state, and
the singlet state.
molecular orbital energies,
or total energy.
Tell me about the best Lewis structure.
Atomic Charges and Dipole Moment
GA1 charge= 0.000
GA2 charge=-0.000
with a dipole moment of 0 Debye
Bond Lengths:
between GA1 and GA2: distance=2.331 ang___
Bond Orders (Mulliken):
between GA1 and GA2: order=1.897___
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
__has 50.00% Ga 1 character in a s0.87 p3 hybrid
__has 50.00% Ga 2 character in a s0.87 p3 hybrid
__has 50.00% Ga 1 character in a p-pi orbital ( 99.30% p 0.70% d)
__has 50.00% Ga 2 character in a p-pi orbital ( 99.30% p 0.70% d)
__has 50.00% Ga 1 character in a p-pi orbital ( 99.30% p 0.70% d)
__has 50.00% Ga 2 character in a p-pi orbital ( 99.30% p 0.70% d)
__made from a sp0.28 hybrid
__made from a sp0.28 hybrid
Up Electrons
__has 50.00% Ga 1 character in a sp0.21 hybrid
__has 50.00% Ga 2 character in a sp0.21 hybrid
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.
36 ----- 0.173
35 ----- -2.039 34 ----- -2.040
33 -^--- -4.459
32 -^--- -4.510 31 -^--- -4.511
30 -^--- -8.415
29 -^-v- -11.63
28 -^-v- -21.34
27 -^-v- -21.46 26 -^-v- -21.46
25 -^-v- -21.58 24 -^-v- -21.58
23 -^-v- -21.61 22 -^-v- -21.61
21 -^-v- -21.69 20 -^-v- -21.69
19 -^-v- -21.90
18 -^-v- -99.72
17 -^-v- -99.75
16 -^-v- -99.81 15 -^-v- -99.81 14 -^-v- -99.81 13 -^-v- -99.81
12 -^-v- -144.8 11 -^-v- -144.8
10 -^-v- -1095. 9 -^-v- -1095. 8 -^-v- -1095. 7 -^-v- -1095.
6 -^-v- -1095. 5 -^-v- -1095.
4 -^-v- -1234. 3 -^-v- -1234.
2 -^-v- -10077 1 -^-v- -10077
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.
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