Ga2 singlet excited state*

GA1 - GA2
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

GA1 charge= 0.000
GA2 charge=-0.000
with a dipole moment of 0 Debye

Bond Lengths:

between GA1 and GA2: distance=2.535 ang___

Bond Orders (Mulliken):

between GA1 and GA2: order=1.244___

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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 Ga1-Ga2 with 1.9993 electrons
__has 92.60% Ga 1 character in a s orbital
__has 7.40% Ga 2 character in a p3 hybrid

2. A bonding orbital for Ga1-Ga2 with 2.0000 electrons
__has 50.00% Ga 1 character in a p-pi orbital ( 99.24% p 0.76% d)
__has 50.00% Ga 2 character in a p-pi orbital ( 99.24% p 0.76% d)

3. A bonding orbital for Ga1-Ga2 with 1.9993 electrons
__has 7.40% Ga 1 character in a p3 hybrid
__has 92.60% Ga 2 character in a s orbital

-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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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.

35 ----- -1.393

34 ----- -1.757


33 ----- -3.793
32 ----- -3.863

31 -^-v- -3.400


30 -^-v- -7.849


29 -^-v- -10.59


28 -^-v- -20.95
27 -^-v- -21.01
26 -^-v- -21.04
25 -^-v- -21.07
24 -^-v- -21.09
23 -^-v- -21.13

22 -^-v- -21.23
21 -^-v- -21.26

20 -^-v- -21.38
19 -^-v- -21.46


18 -^-v- -99.20 17 -^-v- -99.20

16 -^-v- -99.49 15 -^-v- -99.50
14 -^-v- -99.51 13 -^-v- -99.51


12 -^-v- -144.5 11 -^-v- -144.5


10 -^-v- -1095. 9 -^-v- -1095.
8 -^-v- -1095. 7 -^-v- -1095.
6 -^-v- -1095. 5 -^-v- -1095.


4 -^-v- -1233. 3 -^-v- -1233.


2 -^-v- -10076 1 -^-v- -10076

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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 = -3849.4259464998 Hartrees

*This is an excited state. Please see also the triplet state, which is probably the ground state, and the quintet state, which unlike B2 is probably not the ground state.
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