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Tell me about the atomic charges, dipole moment,
bond lengths,
angles,
bond orders,
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14 ----- -3.690
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Total electronic energy = -92.9889122821 Hartrees
The
symmetrical complex is higher in energy, but is more important in
reaction mechanisms. See also: A. Alex, T. Clark,
J. Amer. CHem. Soc., 1992, 114, 506-10. and H. Hofman,
T. Clark, J. Amer. CHem. Soc., 1991, 113, 2422-5.
molecular orbital energies,
or total energy.
Tell me about the best Lewis structure.
Atomic Charges and Dipole Moment
C1 charge=-0.020
C2 charge=-0.209
BE3 charge= 0.597
H4 charge= 0.161
H5 charge= 0.161
H6 charge= 0.154
H7 charge= 0.154
with a dipole moment of 7.96306 Debye
Bond Lengths:
between C1 and C2: distance=1.379 ang___
between C1 and BE3: distance=2.762 ang___
between C1 and H6: distance=1.098 ang___
between C1 and H7: distance=1.098 ang___
between C2 and BE3: distance=2.044 ang___
between C2 and H4: distance=1.105 ang___
between C2 and H5: distance=1.105 ang___
Bond Angles:
for BE3-C1-C2: angle=45.34 deg___
for H4-C2-C1: angle=119.1 deg___
for H5-C2-C1: angle=119.2 deg___
for H6-C1-C2: angle=121.3 deg___
for H7-C1-C2: angle=121.4 deg___
Bond Orders (Mulliken):
between C1 and C2: order=1.446___
between C1 and BE3: order=0.094___
between C1 and H6: order=0.929___
between C1 and H7: order=0.929___
between C2 and BE3: order=0.430___
between C2 and H4: order=0.917___
between C2 and H5: order=0.917___
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.
The Lewis structure is built for the up and down electrons,
separately. Note that the up and down structures can be very
different.
Hybridization in the Best Lewis Structure
Sorry this section is not available (GAMESS had trouble with the NBO
analysis).
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.
Only the spin up electron orbital energies are given.
13 ----- -6.755
12 ----- -6.855
11 ----- -8.805
10 -^--- -11.15
9 -^-v- -14.69
8 -^-v- -14.79
7 -^-v- -16.49
6 -^-v- -17.65
5 -^-v- -20.55
4 -^-v- -25.21
3 -^-v- -113.5
2 -^-v- -272.9
1 -^-v- -273.2
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.