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Tell me about the atomic charges, dipole moment,
bond lengths,
angles,
bond orders,
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7. A lone pair orbital for Be1 with 1.9719 electrons
8. A lone pair orbital for Cl2 with 1.9996 electrons
9. A lone pair orbital for Cl2 with 1.9951 electrons
10. A lone pair orbital for Cl2 with 1.9951 electrons
11. A lone pair orbital for Cl2 with 1.9362 electrons
-With core pairs on:Be 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 -
Top of page.
15 ----- 8.391
Top of page.
Total electronic energy = -475.0002644749 Hartrees
molecular orbital energies,
or total energy.
Tell me about the best Lewis structure.
Atomic Charges and Dipole Moment
BE1 charge=-0.445
CL2 charge=-0.554
with a dipole moment of 3.33311 Debye
Bond Lengths:
between BE1 and CL2: distance=2.284 ang___
Bond Orders (Mulliken):
between BE1 and CL2: order=0.058___
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.
Please note that your structure can't be well described by a single
Lewis structure, because of extensive delocalization.
Hybridization in the Best Lewis Structure
__made from a s orbital
__made from a sp0.09 hybrid
__made from a p-pi orbital ( 99.99% p)
__made from a p-pi orbital ( 99.99% p)
__made from a s0.27 p3 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.
14 ----- 7.580
13 ----- 5.393 12 ----- 5.390
11 -^-v- 0.990
10 -^-v- -1.390 9 -^-v- -1.391
8 -^-v- -2.647
7 -^-v- -12.94
6 -^-v- -99.30
5 -^-v- -183.0
4 -^-v- -183.0 3 -^-v- -183.0
2 -^-v- -241.3
1 -^-v- -2722.
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.