GENERAL INFO

Title: CHLORPROPAMIDE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285685
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H14ClN2O3S
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
Cl1 C17 1.706827
S2 C9 1.718753
S2 N6 1.600710
S2 O4 1.557779
S2 O3 1.416257
O4 H31 0.969741
O5 C11 1.194304
N6 C11 1.470051
N6 H22 1.013101
N7 C8 1.466441
N7 C11 1.342299
N7 H23 1.007922
C8 C10 1.522157
C8 H18 1.090454
C8 H19 1.089287
C9 C13 1.395024
C9 C12 1.392372
C10 C14 1.522487
C10 H20 1.093668
C10 H21 1.092262
C12 C15 1.379643
C12 H24 1.081888
C13 C16 1.377235
C13 H25 1.081882
C14 H26 1.091319
C14 H28 1.090982
C14 H27 1.088721
C15 C17 1.391118
C15 H29 1.080724
C16 C17 1.394376
C16 H30 1.080800

Total SCF energy

Value Units
Total Energy -1582.89744352 Eh
Nuclear Repulsion 1485.09595079 Eh
Electronic Energy -3067.99339431 Eh
One Electron Energy -5101.23462120 Eh
Two Electron Energy 2033.24122689 Eh
Potential Energy -3161.37706762 Eh
Kinetic Energy 1578.47962410 Eh
Virial Ratio 2.00279878
Dispersion correction -0.013696619 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -41.02839 40.97279 -0.05561
y 1.22747 -0.70355 0.52392
z -0.94303 1.72552 0.78249
μ [Debye] 2.39776

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1582.89744352 Eh
Final Single Point Energy -1582.91126589
Nuclear Repulsion 1485.09595079 Eh
Zero point vibrational energy 0.24412921 Eh
Dispersion correction -0.013696619 Eh
Total enthalpy -1582.64833692 Eh
Final Gibbs free energy -1582.71215567 Eh

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