## CHCl3

 H3 \ 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=-0.391
CL2 charge= 0.028
H3 charge= 0.297
CL4 charge= 0.032
CL5 charge= 0.031
with a dipole moment of 1.16440 Debye

## Bond Lengths:

between C1 and CL2: distance=1.801 ang___ between C1 and H3: distance=1.098 ang___
between C1 and CL4: distance=1.798 ang___ between C1 and CL5: distance=1.800 ang___

## Bond Angles:

for H3-C1-CL2: angle=107.4 deg___ for CL4-C1-CL2: angle=111.2 deg___
for CL5-C1-CL2: angle=111.2 deg___

## Bond Orders (Mulliken):

between C1 and CL2: order=0.946___ between C1 and H3: order=0.928___
between C1 and CL4: order=0.948___ between C1 and CL5: order=0.947___

## 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 1.9923 electrons
__has 48.21% C 1 character in a s0.95 p3 hybrid
__has 51.79% Cl 2 character in a s0.47 p3 hybrid

2. A bonding orbital for C1-H3 with 1.9949 electrons
__has 62.25% C 1 character in a sp2.55 hybrid
__has 37.75% H 3 character in a s orbital

3. A bonding orbital for C1-Cl4 with 1.9923 electrons
__has 48.27% C 1 character in a s0.95 p3 hybrid
__has 51.73% Cl 4 character in a s0.48 p3 hybrid

4. A bonding orbital for C1-Cl5 with 1.9923 electrons
__has 48.24% C 1 character in a s0.95 p3 hybrid
__has 51.76% Cl 5 character in a s0.48 p3 hybrid

21. A lone pair orbital for Cl2 with 1.9959 electrons

22. A lone pair orbital for Cl2 with 1.9710 electrons
__made from a s0.14 p3 hybrid

23. A lone pair orbital for Cl2 with 1.9649 electrons
__made from a p-pi orbital ( 99.97% p)

24. A lone pair orbital for Cl4 with 1.9958 electrons

25. A lone pair orbital for Cl4 with 1.9704 electrons
__made from a s0.14 p3 hybrid

26. A lone pair orbital for Cl4 with 1.9642 electrons
__made from a p-pi orbital ( 99.97% p)

27. A lone pair orbital for Cl5 with 1.9958 electrons

28. A lone pair orbital for Cl5 with 1.9707 electrons
__made from a s0.14 p3 hybrid

29. A lone pair orbital for Cl5 with 1.9646 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 4 Cl 4 Cl 4 Cl 4 Cl 4 Cl 5 Cl 5 Cl 5 Cl 5 Cl 5 -

#### 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, 22, for Cl2 with the antibonding acceptor orbital, 121, for C1-H3 is 24.1 kJ/mol.

The interaction of the third lone pair donor orbital, 23, for Cl2 with the antibonding acceptor orbital, 122, for C1-Cl4 is 29.5 kJ/mol.

The interaction of the third lone pair donor orbital, 23, for Cl2 with the antibonding acceptor orbital, 123, for C1-Cl5 is 30.0 kJ/mol.

The interaction of the second lone pair donor orbital, 25, for Cl4 with the antibonding acceptor orbital, 121, for C1-H3 is 24.6 kJ/mol.

The interaction of the third lone pair donor orbital, 26, for Cl4 with the antibonding acceptor orbital, 120, for C1-Cl2 is 30.5 kJ/mol.

The interaction of the third lone pair donor orbital, 26, for Cl4 with the antibonding acceptor orbital, 123, for C1-Cl5 is 30.2 kJ/mol.

The interaction of the second lone pair donor orbital, 28, for Cl5 with the antibonding acceptor orbital, 121, for C1-H3 is 24.4 kJ/mol.

The interaction of the third lone pair donor orbital, 29, for Cl5 with the antibonding acceptor orbital, 120, for C1-Cl2 is 30.4 kJ/mol.

The interaction of the third lone pair donor orbital, 29, for Cl5 with the antibonding acceptor orbital, 122, for C1-Cl4 is 29.6 kJ/mol.

## 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.

33 ----- 1.740

32 ----- -1.160
31 ----- -1.185

30 ----- -2.456

29 -^-v- -7.658

28 -^-v- -8.032

27 -^-v- -8.148 26 -^-v- -8.157

25 -^-v- -8.836 24 -^-v- -8.838

23 -^-v- -12.13 22 -^-v- -12.13

21 -^-v- -12.77

20 -^-v- -16.31

19 -^-v- -21.12
18 -^-v- -21.13

17 -^-v- -23.66

16 -^-v- -190.9 15 -^-v- -190.9 14 -^-v- -190.9 13 -^-v- -190.9 12 -^-v- -190.9 11 -^-v- -190.9

10 -^-v- -191.3 9 -^-v- -191.3 8 -^-v- -191.3

7 -^-v- -249.4
6 -^-v- -249.4 5 -^-v- -249.4

4 -^-v- -271.5

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

## 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 = -1419.4382157939 Hartrees