GENERAL INFO

Title: FIPRONIL_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285615
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H5Cl2F6N4OS
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
Cl1 C19 1.715015
Cl2 C20 1.714731
S3 C25 1.880455
S3 C17 1.778119
S3 O10 1.469982
F4 C24 1.331850
F5 C24 1.335402
F6 C24 1.331231
F7 C25 1.324993
F8 C25 1.327420
F9 C25 1.313634
N11 C15 1.420107
N11 N12 1.362301
N11 C16 1.348046
N12 C18 1.336514
N12 H31 1.007785
N13 C16 1.319692
N13 H29 1.012890
N13 H30 1.004597
N14 C26 1.146261
C15 C19 1.396381
C15 C20 1.395420
C16 C17 1.419766
C17 C18 1.377236
C18 C26 1.423624
C19 C22 1.382170
C20 C23 1.383614
C21 C24 1.519797
C21 C22 1.385947
C21 C23 1.385387
C22 H27 1.080820
C23 H28 1.080827

Total SCF energy

Value Units
Total Energy -2672.06155814 Eh
Nuclear Repulsion 3007.98789589 Eh
Electronic Energy -5680.04945403 Eh
One Electron Energy -9641.53215481 Eh
Two Electron Energy 3961.48270078 Eh
Potential Energy -5337.32866765 Eh
Kinetic Energy 2665.26710951 Eh
Virial Ratio 2.00254926
Dispersion correction -0.019196448 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.08774 -1.45548 -0.36774
y 4.62745 -4.30342 0.32403
z -1.48023 1.82168 0.34145
μ [Debye] 1.51831

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2672.06155814 Eh
Final Single Point Energy -2672.0807968
Nuclear Repulsion 3007.98789589 Eh
Zero point vibrational energy 0.1766715 Eh
Dispersion correction -0.019196448 Eh
Total enthalpy -2671.8788733 Eh
Final Gibbs free energy -2671.95711029 Eh

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