GENERAL INFO

Title: fenpiclonil_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397482
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 1.722545
Cl2 C12 1.723742
N3 C11 1.344073
N3 C8 1.358870
N3 H19 1.008915
N4 C15 1.153383
C5 C7 1.432196
C5 C8 1.370708
C5 C6 1.465191
C6 C10 1.395097
C6 C9 1.399150
C7 C15 1.409821
C7 C11 1.378707
C8 H16 1.076820
C9 C12 1.392745
C10 C13 1.383439
C10 H17 1.082068
C11 H18 1.077158
C12 C14 1.385166
C13 H20 1.081528
C13 C14 1.383922
C14 H21 1.081453

Solvation input

CPCM Dielectric -0.02624412Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
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 -1452.74391732 Eh
Nuclear Repulsion 1100.86860834 Eh
Electronic Energy -2553.61252566 Eh
One Electron Energy -4178.90524244 Eh
Two Electron Energy 1625.29271679 Eh
Potential Energy -2901.91560775 Eh
Kinetic Energy 1449.17169043 Eh
Virial Ratio 2.00246501
Dispersion correction -0.009218850 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.44830 11.43283 -1.01547
y 4.56237 -6.60171 -2.03934
z -6.20604 4.26704 -1.93900
μ [Debye] 7.60410

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.74391732 Eh
Final Single Point Energy -1452.75313617
CPCM Dielectric -0.02624412 Eh
Nuclear Repulsion 1100.86860834 Eh
Dispersion correction -0.009218850 Eh

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