CCl2 singlet

CL3
\
C1 - CL2
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=-0.214
CL2 charge= 0.106
CL3 charge= 0.107
with a dipole moment of 1.20975 Debye

Bond Lengths:

between C1 and CL2: distance=1.767 ang___ between C1 and CL3: distance=1.767 ang___

Bond Angles:

for CL3-C1-CL2: angle=109.2 deg___

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Bond Orders (Mulliken):

between C1 and CL2: order=1.004___ between C1 and CL3: order=1.004___

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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. 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 C1-Cl2 with 1.9997 electrons
__has 7.91% C 1 character in a p-pi orbital ( 99.10% p 0.90% d)
__has 92.09% Cl 2 character in a p-pi orbital ( 99.88% p 0.12% d)

2. A bonding orbital for C1-Cl2 with 1.9928 electrons
__has 39.63% C 1 character in a s0.55 p3 hybrid
__has 60.37% Cl 2 character in a s0.59 p3 hybrid

3. A bonding orbital for C1-Cl3 with 1.9928 electrons
__has 39.63% C 1 character in a s0.55 p3 hybrid
__has 60.37% Cl 3 character in a s0.59 p3 hybrid

15. A lone pair orbital for C1 with 1.9958 electrons
__made from a sp0.43 hybrid

16. A lone pair orbital for Cl2 with 1.9965 electrons
__made from a sp0.29 hybrid

17. A lone pair orbital for Cl2 with 1.9735 electrons
__made from a s0.20 p3 hybrid

18. A lone pair orbital for Cl3 with 1.9965 electrons
__made from a sp0.29 hybrid

19. A lone pair orbital for Cl3 with 1.9735 electrons
__made from a s0.20 p3 hybrid

20. A lone pair orbital for Cl3 with 1.8529 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

84. A antibonding orbital for C1-Cl2 with 0.1443 electrons
__has 92.09% C 1 character in a p-pi orbital ( 99.10% p 0.90% d)
__has 7.91% Cl 2 character in a p-pi orbital ( 99.88% p 0.12% d)

-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 -

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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, 17, for Cl2 with the antibonding acceptor orbital, 86, for C1-Cl3 is 42.1 kJ/mol.

The interaction of the second lone pair donor orbital, 19, for Cl3 with the second antibonding acceptor orbital, 85, for C1-Cl2 is 42.0 kJ/mol.

The interaction of the third lone pair donor orbital, 20, for Cl3 with the antibonding acceptor orbital, 84, for C1-Cl2 is 219. 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.

24 ----- 3.824


23 ----- -0.201


22 ----- -1.577


21 ----- -4.747


20 -^-v- -6.496


19 -^-v- -8.224

18 -^-v- -8.922


17 -^-v- -10.16

16 -^-v- -10.41


15 -^-v- -11.85


14 -^-v- -15.24


13 -^-v- -21.46


12 -^-v- -23.29


11 -^-v- -191.4 10 -^-v- -191.4

9 -^-v- -191.6 8 -^-v- -191.6

7 -^-v- -191.8 6 -^-v- -191.8


5 -^-v- -249.9 4 -^-v- -249.9


3 -^-v- -270.7


2 -^-v- -2731. 1 -^-v- -2731.

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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 = -958.4964045516 Hartrees

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