GENERAL INFO

Title: SULFACETAMIDE_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285790
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 1.411164
C1 C2 1.368292
C1 H7 1.082148
C2 C3 1.401531
C2 H8 1.081955
C3 S13 1.699602
C3 C4 1.401814
C4 C5 1.367143
C4 H9 1.082012
C5 C6 1.412678
C5 H10 1.082176
C6 N11 1.343418
N11 H12 1.002469
N11 H24 1.002411
S13 N16 1.769124
S13 O14 1.435430
S13 O15 1.412864
N16 C18 1.315411
N16 H17 1.010370
C18 C19 1.481239
C18 O23 1.280775
C19 H22 1.090791
C19 H20 1.089964
C19 H21 1.086127
O23 H25 0.990759

Total SCF energy

Value Units
Total Energy -1044.68356549 Eh
Nuclear Repulsion 1044.93448424 Eh
Electronic Energy -2089.61804974 Eh
One Electron Energy -3487.80745176 Eh
Two Electron Energy 1398.18940202 Eh
Potential Energy -2085.25140594 Eh
Kinetic Energy 1040.56784045 Eh
Virial Ratio 2.00395527
Dispersion correction -0.009826569 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.67626 2.46163 -0.21463
y -8.35715 6.18977 -2.16738
z -5.07791 3.62868 -1.44923
μ [Debye] 6.64955

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1044.68356549 Eh
Final Single Point Energy -1044.70070724
Nuclear Repulsion 1044.93448424 Eh
Zero point vibrational energy 0.19753835 Eh
Dispersion correction -0.009826569 Eh
Total enthalpy -1044.48859578 Eh
Final Gibbs free energy -1044.54244559 Eh

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