GENERAL INFO

Title: TRICLABENDAZOLE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285509
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C14H10Cl3N2OS
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 C13 1.710808
Cl2 C16 1.716187
Cl3 C18 1.717570
S4 C21 1.798511
S4 C14 1.719137
O5 C15 1.380130
O5 C10 1.344447
N6 C8 1.395470
N6 C14 1.334235
N6 H24 1.006481
N7 C9 1.395532
N7 C14 1.336571
N7 H31 1.005030
C8 C12 1.385856
C8 C9 1.383767
C9 C11 1.384215
C10 C13 1.417616
C10 C11 1.383870
C11 H22 1.080672
C12 C13 1.377610
C12 H23 1.080613
C15 C16 1.393906
C15 C17 1.380374
C16 C18 1.393469
C17 C19 1.385384
C17 H25 1.081447
C18 C20 1.387958
C19 C20 1.382823
C19 H26 1.081355
C20 H27 1.080929
C21 H28 1.088214
C21 H29 1.088189
C21 H30 1.088100

Total SCF energy

Value Units
Total Energy -2502.90761907 Eh
Nuclear Repulsion 2146.90742058 Eh
Electronic Energy -4649.81503965 Eh
One Electron Energy -7688.82777181 Eh
Two Electron Energy 3039.01273216 Eh
Potential Energy -5000.10409643 Eh
Kinetic Energy 2497.19647736 Eh
Virial Ratio 2.00228702
Dispersion correction -0.015357562 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -20.49633 15.16142 -5.33492
y -12.85353 10.89916 -1.95436
z 13.49428 -12.24000 1.25429
μ [Debye] 14.78928

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2502.90761907 Eh
Final Single Point Energy -2502.9229963
Nuclear Repulsion 2146.90742058 Eh
Zero point vibrational energy 0.21909305 Eh
Dispersion correction -0.015357562 Eh
Total enthalpy -2502.68417577 Eh
Final Gibbs free energy -2502.75017945 Eh

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