Gauche-dichloroethane

Cl3Cl8H7
\ | /
H5 - C1 - C2
/ \
H4H6
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=-0.200
C2 charge=-0.199
CL3 charge=-0.134
H4 charge= 0.161
H5 charge= 0.172
H6 charge= 0.161
H7 charge= 0.172
CL8 charge=-0.135
with a dipole moment of 2.93296 Debye

Bond Lengths:

between C1 and C2: distance=1.516 ang___ between C1 and CL3: distance=1.824 ang___
between C1 and H4: distance=1.104 ang___ between C1 and H5: distance=1.101 ang___
between C1 and CL8: distance=2.788 ang___ between C2 and CL3: distance=2.790 ang___
between C2 and H6: distance=1.104 ang___ between C2 and H7: distance=1.102 ang___
between C2 and CL8: distance=1.825 ang___

Bond Angles:

for CL3-C1-C2: angle=112.9 deg___ for H4-C1-C2: angle=109.4 deg___
for H5-C1-C2: angle=111.8 deg___ for H6-C2-C1: angle=109.4 deg___
for H7-C2-C1: angle=111.8 deg___ for CL8-C2-C1: angle=112.7 deg___

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Bond Orders (Mulliken):

between C1 and C2: order=1.004___ between C1 and CL3: order=0.860___
between C1 and H4: order=0.935___ between C1 and H5: order=0.956___
between C1 and CL8: order=-0.073___ between C2 and CL3: order=-0.073___
between C2 and H6: order=0.935___ between C2 and H7: order=0.956___
between C2 and CL8: order=0.860___

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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 1.9964 electrons
__has 50.01% C 1 character in a sp2.26 hybrid
__has 49.99% C 2 character in a sp2.26 hybrid

2. A bonding orbital for C1-Cl3 with 1.9928 electrons
__has 43.62% C 1 character in a s0.73 p3 hybrid
__has 56.38% Cl 3 character in a s0.52 p3 hybrid

3. A bonding orbital for C1-H4 with 1.9832 electrons
__has 60.48% C 1 character in a s0.98 p3 hybrid
__has 39.52% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9904 electrons
__has 60.97% C 1 character in a sp2.95 hybrid
__has 39.03% H 5 character in a s orbital

5. A bonding orbital for C2-H6 with 1.9832 electrons
__has 60.48% C 2 character in a s0.98 p3 hybrid
__has 39.52% H 6 character in a s orbital

6. A bonding orbital for C2-H7 with 1.9904 electrons
__has 60.97% C 2 character in a sp2.94 hybrid
__has 39.03% H 7 character in a s orbital

7. A bonding orbital for C2-Cl8 with 1.9927 electrons
__has 43.58% C 2 character in a s0.73 p3 hybrid
__has 56.42% Cl 8 character in a s0.52 p3 hybrid

20. A lone pair orbital for Cl3 with 1.9979 electrons
__made from a sp0.18 hybrid

21. A lone pair orbital for Cl3 with 1.9830 electrons
__made from a p3 hybrid

22. A lone pair orbital for Cl3 with 1.9804 electrons
__made from a p3 hybrid

23. A lone pair orbital for Cl8 with 1.9979 electrons
__made from a sp0.18 hybrid

24. A lone pair orbital for Cl8 with 1.9831 electrons
__made from a p3 hybrid

25. A lone pair orbital for Cl8 with 1.9805 electrons
__made from a p3 hybrid

-With core pairs on: C 1 C 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 8 Cl 8 Cl 8 Cl 8 Cl 8 -

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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, 3, for C1-H4 with the antibonding acceptor orbital, 134, for C2-Cl8 is 26.9 kJ/mol.

The interaction of bonding donor orbital, 5, for C2-H6 with the antibonding acceptor orbital, 129, for C1-Cl3 is 26.9 kJ/mol.

The interaction of the third lone pair donor orbital, 22, for Cl3 with the antibonding acceptor orbital, 128, for C1-C2 is 22.2 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for Cl8 with the antibonding acceptor orbital, 128, for C1-C2 is 22.0 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.

29 ----- 1.535
28 ----- 1.516


27 ----- -0.657

26 ----- -1.211


25 -^-v- -7.176

24 -^-v- -7.292

23 -^-v- -7.423

22 -^-v- -7.563


21 -^-v- -9.903
20 -^-v- -9.993


19 -^-v- -11.08

18 -^-v- -12.03

17 -^-v- -12.24


16 -^-v- -15.37


15 -^-v- -18.19


14 -^-v- -20.83


13 -^-v- -21.99


12 -^-v- -190.0 11 -^-v- -190.0 10 -^-v- -190.0 9 -^-v- -190.0

8 -^-v- -190.4 7 -^-v- -190.5


6 -^-v- -248.5 5 -^-v- -248.5


4 -^-v- -268.5 3 -^-v- -268.5


2 -^-v- -2729. 1 -^-v- -2729.

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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 = -999.1317240133 Hartrees

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