GENERAL INFO

Title: 24-D_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244802
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H6Cl2O3
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C7 1.719150
Cl2 C12 1.726358
O3 C11 1.395506
O3 C6 1.344747
O4 C13 1.325952
O4 H19 0.966886
O5 C13 1.198518
C6 C7 1.397481
C6 C8 1.389336
C7 C9 1.381294
C8 C10 1.387652
C8 H14 1.081818
C9 C12 1.386716
C9 H17 1.080681
C10 C12 1.381111
C10 H18 1.080653
C11 C13 1.519198
C11 H16 1.094924
C11 H15 1.092614

Total SCF energy

Value Units
Total Energy -1454.61551314 Eh
Nuclear Repulsion 960.96646447 Eh
Electronic Energy -2415.58197761 Eh
One Electron Energy -3908.64601750 Eh
Two Electron Energy 1493.06403989 Eh
Potential Energy -2905.79863169 Eh
Kinetic Energy 1451.18311855 Eh
Virial Ratio 2.00236524
Dispersion correction -0.007949752 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.21694 10.77033 -0.44661
y 5.87195 -5.68007 0.19189
z 2.20851 -2.27292 -0.06441
μ [Debye] 1.24635

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.61551314 Eh
Nuclear Repulsion 960.96646447 Eh
Dispersion correction -0.007949752 Eh

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