GENERAL INFO

Title: SULFACETAMIDE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285792
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 C2 1.383860
C1 C6 1.381000
C1 H7 1.083490
C2 C3 1.387056
C2 H8 1.080341
C3 S14 1.782157
C3 C4 1.384809
C4 C5 1.386425
C4 H9 1.081733
C5 C6 1.379469
C5 H10 1.083516
C6 N11 1.484474
N11 H13 1.021709
N11 H25 1.020562
N11 H12 1.019991
S14 N17 1.654867
S14 O15 1.423781
S14 O16 1.416897
N17 C19 1.396537
N17 H18 1.008407
C19 C20 1.500815
C19 O24 1.203575
C20 H22 1.091101
C20 H23 1.090274
C20 H21 1.085409

Total SCF energy

Value Units
Total Energy -1044.66109344 Eh
Nuclear Repulsion 1057.62714924 Eh
Electronic Energy -2102.28824269 Eh
One Electron Energy -3515.17935397 Eh
Two Electron Energy 1412.89111128 Eh
Potential Energy -2085.21822356 Eh
Kinetic Energy 1040.55713011 Eh
Virial Ratio 2.00394401
Dispersion correction -0.010467776 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.58188 -1.26580 6.31608
y 8.17533 -6.14143 2.03390
z 5.76262 -3.82333 1.93929
μ [Debye] 17.57161

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1044.66109344 Eh
Final Single Point Energy -1044.67816538
Nuclear Repulsion 1057.62714924 Eh
Zero point vibrational energy 0.19850443 Eh
Dispersion correction -0.010467776 Eh
Total enthalpy -1044.46459087 Eh
Final Gibbs free energy -1044.52002475 Eh

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