## CHCl singlet

 CL3 \ C1 - H2
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=-0.401
H2 charge= 0.281
CL3 charge= 0.119
with a dipole moment of 1.78084 Debye

## Bond Lengths:

between C1 and H2: distance=1.130 ang___ between C1 and CL3: distance=1.734 ang___

## Bond Angles:

for CL3-C1-H2: angle=100.6 deg___

## Bond Orders (Mulliken):

between C1 and H2: order=0.912___ between C1 and CL3: order=1.045___

## 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-H2 with 1.9927 electrons
__has 53.91% C 1 character in a s0.77 p3 hybrid
__has 46.09% H 2 character in a s orbital

2. A bonding orbital for C1-Cl3 with 1.9999 electrons
__has 8.52% C 1 character in a p-pi orbital ( 99.06% p 0.94% d)
__has 91.48% Cl 3 character in a p-pi orbital ( 99.85% p 0.15% d)

3. A bonding orbital for C1-Cl3 with 1.9964 electrons
__has 37.50% C 1 character in a s0.59 p3 hybrid
__has 62.50% Cl 3 character in a s0.66 p3 hybrid

10. A lone pair orbital for C1 with 1.9959 electrons

11. A lone pair orbital for Cl3 with 1.9980 electrons

12. A lone pair orbital for Cl3 with 1.9908 electrons

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

#### 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.

## 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.

16 ----- 3.906

15 ----- 2.448

14 ----- -0.335

13 ----- -4.766

12 -^-v- -5.759

11 -^-v- -9.105

10 -^-v- -9.827

9 -^-v- -11.18

8 -^-v- -15.76

7 -^-v- -22.56

6 -^-v- -191.4

5 -^-v- -191.7
4 -^-v- -191.8

3 -^-v- -249.9

2 -^-v- -269.3

1 -^-v- -2731.

## 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 = -498.8208141288 Hartrees