GENERAL INFO

Title: CHLORPROPAMIDE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285686
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 1.712441
S2 C9 1.736616
S2 N6 1.715282
S2 O3 1.434671
S2 O4 1.412276
O5 C11 1.290071
O5 H31 0.988446
N6 C11 1.352354
N6 H22 1.009052
N7 C8 1.473219
N7 C11 1.309270
N7 H23 1.006388
C8 C10 1.521936
C8 H18 1.089497
C8 H19 1.088325
C9 C12 1.391885
C9 C13 1.390842
C10 C14 1.522732
C10 H20 1.092898
C10 H21 1.092675
C12 C15 1.379230
C12 H24 1.081775
C13 C16 1.381013
C13 H25 1.081626
C14 H26 1.090990
C14 H28 1.090885
C14 H27 1.088415
C15 C17 1.391818
C15 H29 1.080848
C16 C17 1.389988
C16 H30 1.080864

Total SCF energy

Value Units
Total Energy -1582.93741877 Eh
Nuclear Repulsion 1489.80979811 Eh
Electronic Energy -3072.74721688 Eh
One Electron Energy -5111.33083618 Eh
Two Electron Energy 2038.58361930 Eh
Potential Energy -3161.44926762 Eh
Kinetic Energy 1578.51184885 Eh
Virial Ratio 2.00280363
Dispersion correction -0.013165639 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 40.30891 -37.84192 2.46699
y -6.03285 4.79903 -1.23382
z -2.33697 1.04611 -1.29086
μ [Debye] 7.74088

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1582.93741877 Eh
Final Single Point Energy -1582.95062968
Nuclear Repulsion 1489.80979811 Eh
Zero point vibrational energy 0.24661546 Eh
Dispersion correction -0.013165639 Eh
Total enthalpy -1582.68596389 Eh
Final Gibbs free energy -1582.74814445 Eh

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