GENERAL INFO

Title: chlorothalonil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400378
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8Cl4N2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

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 C9 1.702606
Cl2 C10 1.700010
Cl3 C11 1.700018
Cl4 C12 1.701936
N5 C13 1.152047
N6 C14 1.151898
C7 C11 1.396017
C7 C9 1.390168
C7 C13 1.421115
C8 C9 1.390223
C8 C14 1.421146
C8 C10 1.395947
C10 C12 1.389796
C11 C12 1.389781

Solvation input

CPCM Dielectric -0.01721146Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
N 1.8900
C 1.8500

Total SCF energy

Value Units
Total Energy -2255.16845678 Eh
Nuclear Repulsion 1235.28715956 Eh
Electronic Energy -3490.45561635 Eh
One Electron Energy -5557.43814811 Eh
Two Electron Energy 2066.98253177 Eh
Potential Energy -4506.12287225 Eh
Kinetic Energy 2250.95441547 Eh
Virial Ratio 2.00187211
Dispersion correction -0.007118883 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.74251 -5.39690 -1.65439
y -0.00512 0.00696 0.00184
z 0.00326 -0.00133 0.00194
μ [Debye] 4.20513

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2255.16845678 Eh
Final Single Point Energy -2255.17557567
CPCM Dielectric -0.01721146 Eh
Nuclear Repulsion 1235.28715956 Eh
Dispersion correction -0.007118883 Eh

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