GENERAL INFO

Title: ALBENDAZOLE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286190
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H16N3O2S
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
C1 N22 1.402118
C1 C6 1.386998
C1 C2 1.384235
C2 N23 1.397500
C2 C3 1.385342
C3 C4 1.389518
C3 H8 1.079706
C4 S11 1.746414
C4 C5 1.413388
C5 C6 1.375372
C5 H9 1.082426
C6 H10 1.081282
C7 N24 1.353990
C7 N22 1.333534
C7 N23 1.328398
S11 C12 1.802793
C12 C15 1.525617
C12 H13 1.092022
C12 H14 1.092019
C15 C18 1.523130
C15 H16 1.092171
C15 H17 1.092167
C18 H21 1.091387
C18 H20 1.091387
C18 H19 1.089195
N22 H33 1.005094
N23 H32 1.012210
N24 C25 1.400900
N24 H34 1.006705
C25 O27 1.309286
C25 O26 1.201958
O27 C28 1.444848
C28 H30 1.087171
C28 H29 1.087170
C28 H31 1.083859

Total SCF energy

Value Units
Total Energy -1179.72715454 Eh
Nuclear Repulsion 1365.98667870 Eh
Electronic Energy -2545.71383324 Eh
One Electron Energy -4305.84996564 Eh
Two Electron Energy 1760.13613240 Eh
Potential Energy -2354.75193231 Eh
Kinetic Energy 1175.02477777 Eh
Virial Ratio 2.00400194
Dispersion correction -0.011953386 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 12.16731 -15.83355 -3.66624
y -13.71441 14.54821 0.83380
z -0.01310 0.00908 -0.00403
μ [Debye] 9.55681

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1179.72715454 Eh
Final Single Point Energy -1179.74206154
Nuclear Repulsion 1365.9866787 Eh
Zero point vibrational energy 0.28033511 Eh
Dispersion correction -0.011953386 Eh
Total enthalpy -1179.44289878 Eh
Final Gibbs free energy -1179.5063681 Eh

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