GENERAL INFO

Title: chlorothalonil_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400379
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 1.702782
Cl2 C10 1.700328
Cl3 C11 1.700326
Cl4 C12 1.702265
N5 C13 1.149923
N6 C14 1.149970
C7 C11 1.396318
C7 C9 1.390654
C7 C13 1.422196
C8 C9 1.390719
C8 C14 1.422179
C8 C10 1.396274
C10 C12 1.390152
C11 C12 1.390155

Solvation input

CPCM Dielectric -0.01487112Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
N 1.8900
C 1.8500

Total SCF energy

Value Units
Total Energy -2255.17596253 Eh
Nuclear Repulsion 1235.11314205 Eh
Electronic Energy -3490.28910458 Eh
One Electron Energy -5557.21435795 Eh
Two Electron Energy 2066.92525337 Eh
Potential Energy -4506.14426249 Eh
Kinetic Energy 2250.96829996 Eh
Virial Ratio 2.00186927
Dispersion correction -0.007119301 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.74110 -5.33942 -1.59832
y -0.00494 0.00981 0.00487
z -0.00343 -0.00161 -0.00504
μ [Debye] 4.06265

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2255.17596253 Eh
Final Single Point Energy -2255.18308183
CPCM Dielectric -0.01487112 Eh
Nuclear Repulsion 1235.11314205 Eh
Dispersion correction -0.007119301 Eh

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