GENERAL INFO

Title: dichlobenil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/371990
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H3Cl2N
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 C5 1.718173
Cl2 C6 1.718156
N3 C10 1.152830
C4 C10 1.420976
C4 C5 1.396763
C4 C6 1.396869
C5 C7 1.381534
C6 C8 1.381494
C7 C9 1.386649
C7 H11 1.080661
C8 C9 1.386621
C8 H12 1.080673
C9 H13 1.081110

Solvation input

CPCM Dielectric -0.01660005Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1243.72654792 Eh
Nuclear Repulsion 612.83837666 Eh
Electronic Energy -1856.56492458 Eh
One Electron Energy -2924.07228672 Eh
Two Electron Energy 1067.50736215 Eh
Potential Energy -2484.78790040 Eh
Kinetic Energy 1241.06135248 Eh
Virial Ratio 2.00214751
Dispersion correction -0.004715091 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00524 0.01207 0.00684
y -8.93362 5.75756 -3.17606
z 0.01219 -0.01558 -0.00339
μ [Debye] 8.07292

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1243.72654792 Eh
Final Single Point Energy -1243.73126301
CPCM Dielectric -0.01660005 Eh
Nuclear Repulsion 612.83837666 Eh
Dispersion correction -0.004715091 Eh

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