GENERAL INFO

Title: CHLORPROPAMIDE_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285682
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 1.706921
S2 C9 1.723191
S2 N6 1.584489
S2 O4 1.560181
S2 O3 1.416686
O4 H31 0.968827
O5 C11 1.194108
N6 C11 1.481762
N6 H22 1.012347
N7 C8 1.463964
N7 C11 1.333283
N7 H23 1.006340
C8 C10 1.522167
C8 H18 1.090399
C8 H19 1.089490
C9 C13 1.395247
C9 C12 1.393041
C10 C14 1.522404
C10 H20 1.093430
C10 H21 1.092220
C12 C15 1.379442
C12 H24 1.081777
C13 C16 1.377556
C13 H25 1.082472
C14 H26 1.091374
C14 H28 1.091047
C14 H27 1.088766
C15 C17 1.391687
C15 H29 1.080765
C16 C17 1.394130
C16 H30 1.080821

Total SCF energy

Value Units
Total Energy -1582.89940470 Eh
Nuclear Repulsion 1480.57499753 Eh
Electronic Energy -3063.47440222 Eh
One Electron Energy -5092.51025298 Eh
Two Electron Energy 2029.03585075 Eh
Potential Energy -3161.38337670 Eh
Kinetic Energy 1578.48397200 Eh
Virial Ratio 2.00279726
Dispersion correction -0.013567697 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 40.29920 -40.79421 -0.49500
y -1.82009 1.03253 -0.78755
z -1.14701 2.14699 0.99998
μ [Debye] 3.47141

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1582.8994047 Eh
Final Single Point Energy -1582.9129615
Nuclear Repulsion 1480.57499753 Eh
Zero point vibrational energy 0.24430169 Eh
Dispersion correction -0.013567697 Eh
Total enthalpy -1582.64994218 Eh
Final Gibbs free energy -1582.71326555 Eh

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