GENERAL INFO

Title: SULFACETAMIDE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285791
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C8H11N2O3S
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 C6 1.412679
C1 C2 1.367143
C1 H7 1.082177
C2 C3 1.401814
C2 H8 1.082012
C3 S13 1.699603
C3 C4 1.401531
C4 C5 1.368292
C4 H9 1.081955
C5 C6 1.411165
C5 H10 1.082148
C6 N11 1.343414
N11 H24 1.002468
N11 H12 1.002410
S13 N16 1.769126
S13 O14 1.435429
S13 O15 1.412863
N16 C18 1.315411
N16 H17 1.010368
C18 C19 1.481238
C18 O23 1.280775
C19 H22 1.090779
C19 H20 1.089976
C19 H21 1.086125
O23 H25 0.990758

Total SCF energy

Value Units
Total Energy -1044.68356390 Eh
Nuclear Repulsion 1044.91973840 Eh
Electronic Energy -2089.60330229 Eh
One Electron Energy -3487.77801780 Eh
Two Electron Energy 1398.17471550 Eh
Potential Energy -2085.25135030 Eh
Kinetic Energy 1040.56778640 Eh
Virial Ratio 2.00395532
Dispersion correction -0.009826642 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.67603 2.46148 -0.21455
y -8.35969 6.19160 -2.16808
z -5.07620 3.62729 -1.44891
μ [Debye] 6.65056

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1044.6835639 Eh
Final Single Point Energy -1044.70070716
Nuclear Repulsion 1044.9197384 Eh
Zero point vibrational energy 0.19753681 Eh
Dispersion correction -0.009826642 Eh
Total enthalpy -1044.4885961 Eh
Final Gibbs free energy -1044.54244856 Eh

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