## BeCl2

 Cl3 - BE1 - Cl2
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

BE1 charge= 0.525
CL2 charge=-0.262
CL3 charge=-0.262
with a dipole moment of 0.00016 Debye

## Bond Lengths:

between BE1 and CL2: distance=1.913 ang___ between BE1 and CL3: distance=1.913 ang___

## Bond Angles:

for CL3-BE1-CL2: angle=179.9 deg___

## Bond Orders (Mulliken):

between BE1 and CL2: order=1.094___ between BE1 and CL3: order=1.094___

## 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 Be1-Cl2 with 1.9732 electrons
__has 10.57% Be 1 character in a sp1.00 hybrid
__has 89.43% Cl 2 character in a s0.54 p3 hybrid

2. A bonding orbital for Be1-Cl3 with 1.9732 electrons
__has 10.57% Be 1 character in a sp1.00 hybrid
__has 89.43% Cl 3 character in a s0.54 p3 hybrid

14. A lone pair orbital for Cl2 with 1.9976 electrons

15. A lone pair orbital for Cl2 with 1.9814 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

16. A lone pair orbital for Cl2 with 1.9814 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

17. A lone pair orbital for Cl3 with 1.9976 electrons

18. A lone pair orbital for Cl3 with 1.9814 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

19. A lone pair orbital for Cl3 with 1.9814 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

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

#### 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.

The interaction of bonding donor orbital, 1, for Be1-Cl2 with the antibonding acceptor orbital, 86, for Be1-Cl3 is 95.6 kJ/mol.

The interaction of bonding donor orbital, 2, for Be1-Cl3 with the antibonding acceptor orbital, 85, for Be1-Cl2 is 95.6 kJ/mol.

The interaction of lone pair donor orbital, 14, for Cl2 with the antibonding acceptor orbital, 86, for Be1-Cl3 is 25.8 kJ/mol.

The interaction of lone pair donor orbital, 17, for Cl3 with the antibonding acceptor orbital, 85, for Be1-Cl2 is 25.8 kJ/mol.

## 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.

23 ----- 3.077

22 ----- -0.741 21 ----- -0.749

20 ----- -2.173

19 -^-v- -8.198 18 -^-v- -8.199

17 -^-v- -8.625 16 -^-v- -8.627

15 -^-v- -9.811

14 -^-v- -10.66

13 -^-v- -20.47
12 -^-v- -20.55

11 -^-v- -108.4

10 -^-v- -190.3 9 -^-v- -190.3 8 -^-v- -190.3 7 -^-v- -190.3

6 -^-v- -190.6 5 -^-v- -190.6

4 -^-v- -248.7 3 -^-v- -248.7

2 -^-v- -2729. 1 -^-v- -2729.

## 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 = -935.3036054281 Hartrees