GENERAL INFO

Title: fenpiclonil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397480
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 1.722113
Cl2 C12 1.723552
N3 C11 1.344203
N3 C8 1.359746
N3 H19 1.009123
N4 C15 1.155864
C5 C7 1.432028
C5 C8 1.370038
C5 C6 1.464650
C6 C10 1.395178
C6 C9 1.398766
C7 C15 1.408185
C7 C11 1.378700
C8 H16 1.076563
C9 C12 1.392442
C10 C13 1.383666
C10 H17 1.082010
C11 H18 1.076815
C12 C14 1.385135
C13 H20 1.081198
C13 C14 1.384213
C14 H21 1.081198

Solvation input

CPCM Dielectric -0.03039107Eh

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 -1452.73659635 Eh
Nuclear Repulsion 1101.13377908 Eh
Electronic Energy -2553.87037543 Eh
One Electron Energy -4179.47874685 Eh
Two Electron Energy 1625.60837142 Eh
Potential Energy -2901.90257128 Eh
Kinetic Energy 1449.16597493 Eh
Virial Ratio 2.00246391
Dispersion correction -0.009229915 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.44021 11.37520 -1.06502
y 4.54260 -6.65841 -2.11581
z -6.30853 4.26677 -2.04176
μ [Debye] 7.94885

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.73659635 Eh
Final Single Point Energy -1452.74582626
CPCM Dielectric -0.03039107 Eh
Nuclear Repulsion 1101.13377908 Eh
Dispersion correction -0.009229915 Eh

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