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Tell me about the atomic charges, dipole moment,
bond lengths,
angles,
bond orders,
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1. A bonding orbital for Si1-F2 with 2.0000 electrons
8. A lone pair orbital for Si1 with 1.9948 electrons
9. A lone pair orbital for Si1 with 1.9858 electrons
10. A lone pair orbital for Si1 with 1.9858 electrons
11. A lone pair orbital for F2 with 1.9969 electrons
12. A lone pair orbital for F2 with 1.9969 electrons
13. A lone pair orbital for F2 with 1.9931 electrons
-With core pairs on:Si 1 Si 1 Si 1 Si 1 Si 1 F 2 -
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17 ----- 19.50
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Total electronic energy = -388.8025930096 Hartrees
molecular orbital energies,
or total energy.
Tell me about the best Lewis structure.
Atomic Charges and Dipole Moment
SI1 charge=-1.912
F2 charge=-1.087
with a dipole moment of 8.33924 Debye
Bond Lengths:
between SI1 and F2: distance=2.053 ang___
Bond Orders (Mulliken):
between SI1 and F2: order=-0.183___
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
__has 5.44% Si 1 character in a s0.22 p3 d0.10 hybrid
__has 94.56% F 2 character in a sp1.90 hybrid
__made from a s orbital
__made from a p-pi orbital ( 99.99% p)
__made from a p-pi orbital ( 99.99% p)
__made from a p-pi orbital (100.00% p)
__made from a p-pi orbital (100.00% p)
__made from a sp0.52 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.
16 ----- 18.86 15 ----- 18.86
14 ----- 14.06
13 -^-v- 13.14 12 -^-v- 13.13
11 -^-v- 9.038
10 -^-v- 8.325 9 -^-v- 8.324
8 -^-v- 6.158
7 -^-v- -9.732
6 -^-v- -76.79 5 -^-v- -76.80
4 -^-v- -77.03
3 -^-v- -119.2
2 -^-v- -636.7
1 -^-v- -1755.
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.