GENERAL INFO

Title: fenpiclonil_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397479
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H6Cl2N2
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 1.721767
Cl2 C12 1.723062
N3 C11 1.344458
N3 C8 1.360906
N3 H19 1.008904
N4 C15 1.155740
C5 C7 1.431226
C5 C8 1.368972
C5 C6 1.465554
C6 C10 1.393961
C6 C9 1.397457
C7 C11 1.378905
C7 C15 1.408693
C8 H16 1.077211
C9 C12 1.391598
C10 H17 1.081757
C10 C13 1.384274
C11 H18 1.077007
C12 C14 1.385493
C13 H20 1.081178
C13 C14 1.384316
C14 H21 1.081235

Solvation input

CPCM Dielectric -0.03418614Eh

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 -1452.73692199 Eh
Nuclear Repulsion 1113.75487086 Eh
Electronic Energy -2566.49179285 Eh
One Electron Energy -4205.23624967 Eh
Two Electron Energy 1638.74445682 Eh
Potential Energy -2901.90661456 Eh
Kinetic Energy 1449.16969257 Eh
Virial Ratio 2.00246157
Dispersion correction -0.009395402 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.31666 8.83226 -1.48439
y 1.23120 -2.68169 -1.45050
z -14.16412 10.26535 -3.89876
μ [Debye] 11.22650

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.73692199 Eh
Final Single Point Energy -1452.74631739
CPCM Dielectric -0.03418614 Eh
Nuclear Repulsion 1113.75487086 Eh
Dispersion correction -0.009395402 Eh

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