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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 Br1-O2 with 2.0000 electrons
17. A lone pair orbital for Br1 with 1.9996 electrons
18. A lone pair orbital for Br1 with 1.9963 electrons
19. A lone pair orbital for Br1 with 1.9963 electrons
20. A lone pair orbital for O2 with 1.9996 electrons
21. A lone pair orbital for O2 with 1.9939 electrons
22. A lone pair orbital for O2 with 1.9939 electrons
-With core pairs on:Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 O 2 -
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26 ----- 11.78 25 ----- 11.78
Top of page.
Total electronic energy = -2649.2183875311 Hartrees
molecular orbital energies,
or total energy.
Tell me about the best Lewis structure.
Atomic Charges and Dipole Moment
BR1 charge=-0.346
O2 charge=-0.653
with a dipole moment of 4.40980 Debye
Bond Lengths:
between BR1 and O2: distance=1.881 ang___
Bond Orders (Mulliken):
between BR1 and O2: order=0.809___
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
__has 55.40% Br 1 character in a s0.39 p3 hybrid
__has 44.60% O 2 character in a s0.19 p3 hybrid
__made from a sp0.12 hybrid
__made from a p-pi orbital ( 99.96% p)
__made from a p-pi orbital ( 99.96% p)
__made from a sp0.05 hybrid
__made from a p-pi orbital ( 99.97% p)
__made from a p-pi orbital ( 99.97% p)
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.
24 ----- 11.12
23 ----- 3.697
22 -^-v- 1.792 21 -^-v- 1.791
20 -^-v- -1.634 19 -^-v- -1.637
18 -^-v- -2.798
17 -^-v- -11.22
16 -^-v- -15.50
15 -^-v- -62.28 14 -^-v- -62.28
13 -^-v- -62.55 12 -^-v- -62.55
11 -^-v- -62.65
10 -^-v- -165.5 9 -^-v- -165.5
8 -^-v- -165.9
7 -^-v- -223.0
6 -^-v- -498.4
5 -^-v- -1511. 4 -^-v- -1511.
3 -^-v- -1511.
2 -^-v- -1674.
1 -^-v- -13061
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.