GENERAL INFO

Title: ETHOXZOLAMIDE_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285992
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H11N2O3S2
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 C2 1.413084
C1 C6 1.400529
C1 N11 1.364246
C2 S12 1.727653
C2 C3 1.382499
C3 C4 1.390947
C3 H8 1.080593
C4 C5 1.417922
C4 O13 1.328810
C5 C6 1.368189
C5 H9 1.079466
C6 H10 1.081425
C7 S21 1.728091
C7 S12 1.723708
C7 N11 1.291251
O13 C14 1.433728
C14 C17 1.507410
C14 H16 1.093383
C14 H15 1.093383
C17 H18 1.089565
C17 H19 1.089030
C17 H20 1.089022
S21 N22 1.592762
S21 O25 1.546147
S21 O26 1.409106
N22 H24 1.014410
N22 H23 1.012729
O25 H27 0.970950

Total SCF energy

Value Units
Total Energy -1480.93219064 Eh
Nuclear Repulsion 1346.74612368 Eh
Electronic Energy -2827.67831432 Eh
One Electron Energy -4688.72869991 Eh
Two Electron Energy 1861.05038559 Eh
Potential Energy -2956.86169927 Eh
Kinetic Energy 1475.92950863 Eh
Virial Ratio 2.00338951
Dispersion correction -0.010280902 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -24.03278 26.07347 2.04068
y 6.70193 -5.14464 1.55729
z 0.10972 0.06376 0.17347
μ [Debye] 6.53970

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1480.93219064 Eh
Final Single Point Energy -1480.95014685
Nuclear Repulsion 1346.74612368 Eh
Zero point vibrational energy 0.20391383 Eh
Dispersion correction -0.010280902 Eh
Total enthalpy -1480.72982195 Eh
Final Gibbs free energy -1480.78779912 Eh

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