GENERAL INFO

Title: DAPSONE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286041
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H13N2O2S
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 N21 1.484420
C1 C2 1.380561
C1 C6 1.380555
C2 C3 1.385018
C2 H7 1.083786
C3 C4 1.386503
C3 H8 1.081776
C4 S27 1.799732
C4 C5 1.386498
C5 C6 1.385024
C5 H9 1.081776
C6 H10 1.083786
C11 C12 1.404237
C11 C16 1.375159
C11 H17 1.082787
C12 C13 1.404238
C12 N24 1.362185
C13 C14 1.375157
C13 H18 1.082788
C14 C15 1.393109
C14 H19 1.082159
C15 S27 1.740087
C15 C16 1.393107
C16 H20 1.082159
N21 H22 1.021624
N21 H23 1.020009
N21 H30 1.020009
N24 H25 1.002651
N24 H26 1.002650
S27 O29 1.430995
S27 O28 1.430995

Total SCF energy

Value Units
Total Energy -1123.05482732 Eh
Nuclear Repulsion 1308.61775377 Eh
Electronic Energy -2431.67258109 Eh
One Electron Energy -4117.57460731 Eh
Two Electron Energy 1685.90202621 Eh
Potential Energy -2241.51765069 Eh
Kinetic Energy 1118.46282337 Eh
Virial Ratio 2.00410564
Dispersion correction -0.012995496 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -4.46182 -1.18344 -5.64526
y -12.75200 7.68489 -5.06711
z -0.00141 0.00101 -0.00040
μ [Debye] 19.28161

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1123.05482732 Eh
Final Single Point Energy -1123.07390402
Nuclear Repulsion 1308.61775377 Eh
Zero point vibrational energy 0.24221414 Eh
Dispersion correction -0.012995496 Eh
Total enthalpy -1122.81524631 Eh
Final Gibbs free energy -1122.87351894 Eh

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