GENERAL INFO

Title: FIPRONIL_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285614
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 1.716598
Cl2 C20 1.717113
S3 C25 1.884789
S3 C17 1.681670
S3 O10 1.577593
F4 C24 1.332602
F5 C24 1.337975
F6 C24 1.332029
F7 C25 1.312764
F8 C25 1.315658
F9 C25 1.310157
O10 H31 0.975865
N11 C15 1.420658
N11 N12 1.359678
N11 C16 1.348292
N12 C18 1.294817
N13 C16 1.331366
N13 H30 1.005251
N13 H29 1.002392
N14 C26 1.148137
C15 C19 1.393893
C15 C20 1.392947
C16 C17 1.409764
C17 C18 1.435339
C18 C26 1.426611
C19 C22 1.382580
C20 C23 1.383678
C21 C24 1.517263
C21 C22 1.385652
C21 C23 1.384203
C22 H27 1.080840
C23 H28 1.080466

Total SCF energy

Value Units
Total Energy -2672.05183906 Eh
Nuclear Repulsion 2988.25096998 Eh
Electronic Energy -5660.30280904 Eh
One Electron Energy -9602.42153900 Eh
Two Electron Energy 3942.11872996 Eh
Potential Energy -5337.31600075 Eh
Kinetic Energy 2665.26416168 Eh
Virial Ratio 2.00254672
Dispersion correction -0.018853816 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -4.13575 1.62317 -2.51258
y 5.44176 -5.43394 0.00782
z -3.46933 1.17604 -2.29329
μ [Debye] 8.64670

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2672.05183906 Eh
Final Single Point Energy -2672.0707503
Nuclear Repulsion 2988.25096998 Eh
Zero point vibrational energy 0.17568745 Eh
Dispersion correction -0.018853816 Eh
Total enthalpy -2671.86973094 Eh
Final Gibbs free energy -2671.94793363 Eh

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