GENERAL INFO

Title: DAPSONE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286040
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 C6 1.410760
C1 C2 1.408124
C1 N21 1.346383
C2 C3 1.370842
C2 H7 1.082070
C3 C4 1.397102
C3 H8 1.082059
C4 S27 1.712869
C4 C5 1.400849
C5 C6 1.367993
C5 H9 1.081479
C6 H10 1.082227
C11 C12 1.412760
C11 C16 1.367881
C11 H17 1.082234
C12 C13 1.408332
C12 N24 1.345797
C13 C14 1.371108
C13 H18 1.082146
C14 C15 1.397402
C14 H19 1.081763
C15 S27 1.713509
C15 C16 1.400605
C16 H20 1.082886
N21 H23 1.001986
N21 H22 1.001932
N24 H25 1.002144
N24 H26 1.002000
S27 O29 1.575253
S27 O28 1.424654
O29 H30 0.967812

Total SCF energy

Value Units
Total Energy -1123.06769516 Eh
Nuclear Repulsion 1312.72394705 Eh
Electronic Energy -2435.79164221 Eh
One Electron Energy -4123.67782027 Eh
Two Electron Energy 1687.88617806 Eh
Potential Energy -2241.55658320 Eh
Kinetic Energy 1118.48888803 Eh
Virial Ratio 2.00409374
Dispersion correction -0.013246716 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.62313 0.24376 -0.37936
y -8.05550 6.71767 -1.33782
z 1.11857 -0.45315 0.66543
μ [Debye] 3.91839

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1123.06769516 Eh
Final Single Point Energy -1123.08725498
Nuclear Repulsion 1312.72394705 Eh
Zero point vibrational energy 0.23918201 Eh
Dispersion correction -0.013246716 Eh
Total enthalpy -1122.83128713 Eh
Final Gibbs free energy -1122.88963065 Eh

Report data Creative Commons License
This HTML file Creative Commons License