Be^{2+}...H_{2}C=CH_{2}, ethylene and Be^{2+} symmetrical complex (C2v)*

H7    BE3    
 \  /   \   
H6    C1    C2    H4 
     \  
      H5 

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.
C1 charge= 0.060
C2 charge= 0.089
BE3 charge= 1.292
H4 charge= 0.135
H5 charge= 0.136
H6 charge= 0.144
H7 charge= 0.141
with a dipole moment of 13.82862 Debye
between C1 and C2: distance=1.405 ang___
between C1 and BE3: distance=2.128 ang___
between C1 and H6: distance=1.109 ang___
between C1 and H7: distance=1.109 ang___
between C2 and BE3: distance=2.127 ang___
between C2 and H4: distance=1.109 ang___
between C2 and H5: distance=1.109 ang___
for BE3C1C2: angle=70.70 deg___
for H4C2C1: angle=120.9 deg___
for H5C2C1: angle=120.8 deg___
for H6C1C2: angle=120.9 deg___
for H7C1C2: angle=120.8 deg___
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between C1 and C2: order=0.978___
between C1 and BE3: order=0.490___
between C1 and H6: order=0.909___
between C1 and H7: order=0.909___
between C2 and BE3: order=0.490___
between C2 and H4: order=0.909___
between C2 and H5: order=0.909___
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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
1. A bonding orbital for C1C2 with 1.9986 electrons
__has 50.00% C 1 character in a sp1.71 hybrid
__has 50.00% C 2 character in a sp1.71 hybrid
2. A bonding orbital for C1C2 with 1.5975 electrons
__has 49.98% C 1 character in a s0.08 p3 hybrid
__has 50.02% C 2 character in a s0.08 p3 hybrid
3. A bonding orbital for C1H6 with 1.9856 electrons
__has 64.63% C 1 character in a sp2.17 hybrid
__has 35.37% H 6 character in a s orbital
4. A bonding orbital for C1H7 with 1.9856 electrons
__has 64.64% C 1 character in a sp2.17 hybrid
__has 35.36% H 7 character in a s orbital
5. A bonding orbital for C2H4 with 1.9856 electrons
__has 64.64% C 2 character in a sp2.17 hybrid
__has 35.36% H 4 character in a s orbital
6. A bonding orbital for C2H5 with 1.9856 electrons
__has 64.64% C 2 character in a sp2.17 hybrid
__has 35.36% H 5 character in a s orbital
10. A lone pair orbital for Be3 with 0.4029 electrons
__made from a sp0.12 hybrid
With core pairs on: C 1 C 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 donoracceptor interactions.
Interactions greater than 20 kJ/mol for bonding and lone pair
orbitals are listed below.
The interaction of bonding donor orbital, 1, for C1C2 with
the lone pair acceptor orbital, 10, for Be3 is 14.5 kJ/mol.
The interaction of the second bonding donor orbital, 2, for C1C2 with
the lone pair acceptor orbital, 10, for Be3 is 897. kJ/mol.
The interaction of bonding donor orbital, 3, for C1H6 with
the lone pair acceptor orbital, 10, for Be3 is 4.68 kJ/mol.
The interaction of bonding donor orbital, 4, for C1H7 with
the lone pair acceptor orbital, 10, for Be3 is 4.68 kJ/mol.
The interaction of bonding donor orbital, 5, for C2H4 with
the lone pair acceptor orbital, 10, for Be3 is 4.68 kJ/mol.
The interaction of bonding donor orbital, 6, for C2H5 with
the lone pair acceptor orbital, 10, for Be3 is 4.68 kJ/mol.
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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.
13  11.17
12  13.20
11  16.03
10  16.81
9 ^v 20.90
8 ^v 21.85
7 ^v 22.87
6 ^v 23.92
5 ^v 26.75
4 ^v 32.02
3 ^v 123.5
2 ^v 280.1
1 ^v 280.1
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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 = 92.4595381454 Hartrees
The
unsymmetrical complex is lower in energy.
See also: A. Alex, T. Clark,
J. Amer. CHem. Soc., 1992, 114, 50610. and H. Hofman,
T. Clark, J. Amer. CHem. Soc., 1991, 113, 24225.
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