CCl4, carbon tetrachloride

Cl3
\
Cl5 - C1 - Cl2
/
Cl4
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=-0.557
CL2 charge= 0.139
CL3 charge= 0.138
CL4 charge= 0.140
CL5 charge= 0.139
with a dipole moment of 0.01181 Debye

Bond Lengths:

between C1 and CL2: distance=1.804 ang___ between C1 and CL3: distance=1.804 ang___
between C1 and CL4: distance=1.801 ang___ between C1 and CL5: distance=1.803 ang___

Bond Angles:

for CL3-C1-CL2: angle=109.4 deg___ for CL4-C1-CL2: angle=109.4 deg___
for CL5-C1-CL2: angle=109.4 deg___

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Bond Orders (Mulliken):

between C1 and CL2: order=0.980___ between C1 and CL3: order=0.980___
between C1 and CL4: order=0.981___ between C1 and CL5: order=0.981___

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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-Cl2 with 1.9903 electrons
__has 50.35% C 1 character in a sp2.99 hybrid
__has 49.65% Cl 2 character in a s0.46 p3 hybrid

2. A bonding orbital for C1-Cl3 with 1.9903 electrons
__has 50.35% C 1 character in a sp2.99 hybrid
__has 49.65% Cl 3 character in a s0.46 p3 hybrid

3. A bonding orbital for C1-Cl4 with 1.9903 electrons
__has 50.38% C 1 character in a sp2.97 hybrid
__has 49.62% Cl 4 character in a s0.47 p3 hybrid

4. A bonding orbital for C1-Cl5 with 1.9903 electrons
__has 50.37% C 1 character in a sp2.98 hybrid
__has 49.63% Cl 5 character in a s0.46 p3 hybrid

26. A lone pair orbital for Cl2 with 1.9895 electrons
__made from a sp0.15 hybrid

27. A lone pair orbital for Cl2 with 1.9630 electrons
__made from a p-pi orbital ( 99.97% p)

28. A lone pair orbital for Cl2 with 1.9629 electrons
__made from a p-pi orbital ( 99.97% p)

29. A lone pair orbital for Cl3 with 1.9895 electrons
__made from a sp0.15 hybrid

30. A lone pair orbital for Cl3 with 1.9629 electrons
__made from a p-pi orbital ( 99.97% p)

31. A lone pair orbital for Cl3 with 1.9628 electrons
__made from a p-pi orbital ( 99.97% p)

32. A lone pair orbital for Cl4 with 1.9894 electrons
__made from a sp0.15 hybrid

33. A lone pair orbital for Cl4 with 1.9624 electrons
__made from a p-pi orbital ( 99.97% p)

34. A lone pair orbital for Cl4 with 1.9623 electrons
__made from a p-pi orbital ( 99.97% p)

35. A lone pair orbital for Cl5 with 1.9895 electrons
__made from a sp0.15 hybrid

36. A lone pair orbital for Cl5 with 1.9626 electrons
__made from a p-pi orbital ( 99.97% p)

37. A lone pair orbital for Cl5 with 1.9626 electrons
__made from a p-pi orbital ( 99.97% p)

-With core pairs on: C 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 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 the second lone pair donor orbital, 27, for Cl2 with the antibonding acceptor orbital, 147, for C1-Cl4 is 34.4 kJ/mol.

The interaction of the second lone pair donor orbital, 27, for Cl2 with the antibonding acceptor orbital, 148, for C1-Cl5 is 27.1 kJ/mol.

The interaction of the third lone pair donor orbital, 28, for Cl2 with the antibonding acceptor orbital, 146, for C1-Cl3 is 41.0 kJ/mol.

The interaction of the second lone pair donor orbital, 30, for Cl3 with the antibonding acceptor orbital, 147, for C1-Cl4 is 39.3 kJ/mol.

The interaction of the third lone pair donor orbital, 31, for Cl3 with the antibonding acceptor orbital, 145, for C1-Cl2 is 37.7 kJ/mol.

The interaction of the third lone pair donor orbital, 31, for Cl3 with the antibonding acceptor orbital, 148, for C1-Cl5 is 22.5 kJ/mol.

The interaction of the second lone pair donor orbital, 33, for Cl4 with the antibonding acceptor orbital, 146, for C1-Cl3 is 40.8 kJ/mol.

The interaction of the third lone pair donor orbital, 34, for Cl4 with the antibonding acceptor orbital, 145, for C1-Cl2 is 25.2 kJ/mol.

The interaction of the third lone pair donor orbital, 34, for Cl4 with the antibonding acceptor orbital, 148, for C1-Cl5 is 36.7 kJ/mol.

The interaction of the second lone pair donor orbital, 36, for Cl5 with the antibonding acceptor orbital, 145, for C1-Cl2 is 32.0 kJ/mol.

The interaction of the second lone pair donor orbital, 36, for Cl5 with the antibonding acceptor orbital, 147, for C1-Cl4 is 30.5 kJ/mol.

The interaction of the third lone pair donor orbital, 37, for Cl5 with the antibonding acceptor orbital, 146, for C1-Cl3 is 41.7 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.

41 ----- -1.639
40 ----- -1.663 39 ----- -1.664


38 ----- -3.131


37 -^-v- -7.835 36 -^-v- -7.840 35 -^-v- -7.841

34 -^-v- -8.786 33 -^-v- -8.787 32 -^-v- -8.790

31 -^-v- -9.287 30 -^-v- -9.291


29 -^-v- -12.72 28 -^-v- -12.73 27 -^-v- -12.73


26 -^-v- -15.83


25 -^-v- -21.40 24 -^-v- -21.40
23 -^-v- -21.41


22 -^-v- -24.52


21 -^-v- -191.2 20 -^-v- -191.2 19 -^-v- -191.2 18 -^-v- -191.2 17 -^-v- -191.2 16 -^-v- -191.2 15 -^-v- -191.2 14 -^-v- -191.2

13 -^-v- -191.6 12 -^-v- -191.6 11 -^-v- -191.6 10 -^-v- -191.6


9 -^-v- -249.6 8 -^-v- -249.6 7 -^-v- -249.6 6 -^-v- -249.6


5 -^-v- -273.1


4 -^-v- -2730. 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 = -1879.0660194340 Hartrees

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