GENERAL INFO

Title: ETHOXZOLAMIDE_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285993
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 1.405770
C1 N11 1.395175
C1 C6 1.380907
C2 S12 1.761878
C2 C3 1.368714
C3 C4 1.407345
C3 H8 1.081048
C4 C5 1.400917
C4 O13 1.324959
C5 C6 1.385212
C5 H9 1.079598
C6 H10 1.081408
C7 S12 1.859143
C7 S21 1.796075
C7 N11 1.244788
S12 H27 1.348499
O13 C14 1.437590
C14 C17 1.506628
C14 H15 1.093289
C14 H16 1.093284
C17 H18 1.089448
C17 H20 1.088942
C17 H19 1.088940
S21 N22 1.601076
S21 O26 1.426509
S21 O25 1.412145
N22 H23 1.008273
N22 H24 1.007733

Total SCF energy

Value Units
Total Energy -1480.90119278 Eh
Nuclear Repulsion 1341.40412167 Eh
Electronic Energy -2822.30531444 Eh
One Electron Energy -4677.46220894 Eh
Two Electron Energy 1855.15689450 Eh
Potential Energy -2956.78298844 Eh
Kinetic Energy 1475.88179566 Eh
Virial Ratio 2.00340095
Dispersion correction -0.010448088 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 26.30708 -25.29964 1.00743
y 1.67693 -2.07619 -0.39927
z 2.30838 -1.19731 1.11108
μ [Debye] 3.94497

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1480.90119278 Eh
Final Single Point Energy -1480.91995704
Nuclear Repulsion 1341.40412167 Eh
Zero point vibrational energy 0.20169666 Eh
Dispersion correction -0.010448088 Eh
Total enthalpy -1480.70176962 Eh
Final Gibbs free energy -1480.75995015 Eh

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