1,1,1-trichloroethane

CL3H8H7
\ | /
CL5 - C1 - C2
/ \
CL4H6
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

C1 charge=-0.344
C2 charge=-0.565
CL3 charge= 0.055
CL4 charge= 0.056
CL5 charge= 0.056
H6 charge= 0.246
H7 charge= 0.247
H8 charge= 0.247
with a dipole moment of 2.06533 Debye

Bond Lengths:

between C1 and C2: distance=1.519 ang___ between C1 and CL3: distance=1.819 ang___
between C1 and CL4: distance=1.818 ang___ between C1 and CL5: distance=1.818 ang___
between C2 and H6: distance=1.102 ang___ between C2 and H7: distance=1.103 ang___
between C2 and H8: distance=1.103 ang___

Bond Angles:

for CL3-C1-C2: angle=110.1 deg___ for CL4-C1-C2: angle=110.2 deg___
for CL5-C1-C2: angle=110.1 deg___ for H6-C2-C1: angle=109.7 deg___
for H7-C2-C1: angle=109.7 deg___ for H8-C2-C1: angle=109.8 deg___

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Bond Orders (Mulliken):

between C1 and C2: order=0.921___ between C1 and CL3: order=0.949___
between C1 and CL4: order=0.950___ between C1 and CL5: order=0.950___
between C2 and H6: order=0.947___ between C2 and H7: order=0.947___
between C2 and H8: order=0.947___

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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 C1-C2 with 1.9963 electrons
__has 53.16% C 1 character in a sp1.91 hybrid
__has 46.84% C 2 character in a sp2.52 hybrid

2. A bonding orbital for C1-Cl3 with 1.9878 electrons
__has 47.62% C 1 character in a s0.84 p3 hybrid
__has 52.38% Cl 3 character in a s0.50 p3 hybrid

3. A bonding orbital for C1-Cl4 with 1.9878 electrons
__has 47.65% C 1 character in a s0.84 p3 hybrid
__has 52.35% Cl 4 character in a s0.51 p3 hybrid

4. A bonding orbital for C1-Cl5 with 1.9878 electrons
__has 47.64% C 1 character in a s0.84 p3 hybrid
__has 52.36% Cl 5 character in a s0.51 p3 hybrid

5. A bonding orbital for C2-H6 with 1.9826 electrons
__has 60.78% C 2 character in a s0.94 p3 hybrid
__has 39.22% H 6 character in a s orbital

6. A bonding orbital for C2-H7 with 1.9827 electrons
__has 60.78% C 2 character in a s0.94 p3 hybrid
__has 39.22% H 7 character in a s orbital

7. A bonding orbital for C2-H8 with 1.9826 electrons
__has 60.79% C 2 character in a s0.94 p3 hybrid
__has 39.21% H 8 character in a s orbital

25. A lone pair orbital for Cl3 with 1.9907 electrons
__made from a sp0.20 hybrid

26. A lone pair orbital for Cl3 with 1.9706 electrons
__made from a s0.07 p3 hybrid

27. A lone pair orbital for Cl3 with 1.9638 electrons
__made from a p-pi orbital ( 99.97% p)

28. A lone pair orbital for Cl4 with 1.9907 electrons
__made from a sp0.20 hybrid

29. A lone pair orbital for Cl4 with 1.9704 electrons
__made from a s0.07 p3 hybrid

30. A lone pair orbital for Cl4 with 1.9636 electrons
__made from a p-pi orbital ( 99.97% p)

31. A lone pair orbital for Cl5 with 1.9907 electrons
__made from a sp0.20 hybrid

32. A lone pair orbital for Cl5 with 1.9705 electrons
__made from a s0.07 p3 hybrid

33. A lone pair orbital for Cl5 with 1.9635 electrons
__made from a p-pi orbital ( 99.97% p)

-With core pairs on: C 1 C 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 4 Cl 5 Cl 5 Cl 5 Cl 5 Cl 5 -

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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.

The interaction of bonding donor orbital, 5, for C2-H6 with the antibonding acceptor orbital, 154, for C1-Cl3 is 29.4 kJ/mol.

The interaction of bonding donor orbital, 6, for C2-H7 with the antibonding acceptor orbital, 156, for C1-Cl5 is 29.3 kJ/mol.

The interaction of bonding donor orbital, 7, for C2-H8 with the antibonding acceptor orbital, 155, for C1-Cl4 is 29.4 kJ/mol.

The interaction of the third lone pair donor orbital, 27, for Cl3 with the antibonding acceptor orbital, 155, for C1-Cl4 is 30.8 kJ/mol.

The interaction of the third lone pair donor orbital, 27, for Cl3 with the antibonding acceptor orbital, 156, for C1-Cl5 is 31.3 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for Cl4 with the antibonding acceptor orbital, 154, for C1-Cl3 is 31.1 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for Cl4 with the antibonding acceptor orbital, 156, for C1-Cl5 is 31.5 kJ/mol.

The interaction of the third lone pair donor orbital, 33, for Cl5 with the antibonding acceptor orbital, 154, for C1-Cl3 is 31.6 kJ/mol.

The interaction of the third lone pair donor orbital, 33, for Cl5 with the antibonding acceptor orbital, 155, for C1-Cl4 is 31.0 kJ/mol.

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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.

37 ----- 1.610


36 ----- -1.179
35 ----- -1.194


34 ----- -2.319


33 -^-v- -7.422

32 -^-v- -7.744 31 -^-v- -7.747

30 -^-v- -8.094

29 -^-v- -8.628 28 -^-v- -8.631


27 -^-v- -10.18 26 -^-v- -10.18


25 -^-v- -11.72

24 -^-v- -12.41 23 -^-v- -12.41


22 -^-v- -14.96


21 -^-v- -18.77


20 -^-v- -20.84 19 -^-v- -20.85


18 -^-v- -23.56


17 -^-v- -190.7 16 -^-v- -190.7 15 -^-v- -190.7 14 -^-v- -190.7 13 -^-v- -190.7 12 -^-v- -190.7

11 -^-v- -191.1 10 -^-v- -191.1 9 -^-v- -191.1


8 -^-v- -249.1 7 -^-v- -249.1 6 -^-v- -249.1


5 -^-v- -267.2


4 -^-v- -271.6


3 -^-v- -2730. 2 -^-v- -2730. 1 -^-v- -2730.

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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 = -1458.7685755915 Hartrees

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