BeCl22+ ion

CL1 - CL2
The ion charge is 2.

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

CL1 charge= 0.174
CL2 charge= 0.435
BE3 charge= 1.390
with a dipole moment of 14.31213 Debye

Bond Lengths:

between CL1 and CL2: distance=2.056 ang___ between CL1 and BE3: distance=2.229 ang___
between CL2 and BE3: distance=3.612 ang___

Bond Angles:

for BE3-CL1-CL2: angle=114.8 deg___

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Bond Orders (Mulliken):

between CL1 and CL2: order=0.864___ between CL1 and BE3: order=0.893___
between CL2 and BE3: order=0.073___

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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 Cl1-Cl2 with 1.9965 electrons
__has 65.95% Cl 1 character in a s0.37 p3 hybrid
__has 34.05% Cl 2 character in a s0.10 p3 d0.05 hybrid

2. A bonding orbital for Cl1-Be3 with 1.9930 electrons
__has 88.16% Cl 1 character in a s0.16 p3 hybrid
__has 11.84% Be 3 character in a sp0.27 hybrid

14. A lone pair orbital for Cl1 with 1.9988 electrons
__made from a sp0.18 hybrid

15. A lone pair orbital for Cl1 with 1.9854 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

16. A lone pair orbital for Cl2 with 1.9997 electrons
__made from a sp0.06 hybrid

17. A lone pair orbital for Cl2 with 1.9964 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

18. A lone pair orbital for Cl2 with 1.9794 electrons
__made from a s0.09 p3 hybrid

-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 Be 3 -

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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.

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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.

22 ----- -13.29
21 ----- -13.31

20 ----- -16.65

19 ----- -17.93

18 -^-v- -18.78

17 -^-v- -19.39

16 -^-v- -21.88

15 -^-v- -22.99

14 -^-v- -24.50

13 -^-v- -31.37

12 -^-v- -35.70

11 -^-v- -124.2

10 -^-v- -202.9

9 -^-v- -203.1

8 -^-v- -203.9

7 -^-v- -204.9

6 -^-v- -205.3

5 -^-v- -205.5

4 -^-v- -261.6

3 -^-v- -263.5

2 -^-v- -2743.

1 -^-v- -2744.

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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 = -934.2382473336 Hartrees

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