GENERAL INFO

Title: CHLORPROPAMIDE_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285683
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 1.706975
S2 C9 1.723788
S2 N6 1.593456
S2 O3 1.566381
S2 O4 1.414089
O3 H31 0.969111
O5 C11 1.193434
N6 C11 1.487570
N6 H22 1.014409
N7 C8 1.464171
N7 C11 1.333143
N7 H23 1.004709
C8 C10 1.522106
C8 H18 1.090427
C8 H19 1.089365
C9 C12 1.396222
C9 C13 1.392691
C10 C14 1.522400
C10 H20 1.093658
C10 H21 1.092210
C12 C15 1.376250
C12 H24 1.082286
C13 C16 1.380267
C13 H25 1.081632
C14 H26 1.091361
C14 H28 1.090965
C14 H27 1.088770
C15 C17 1.395456
C15 H29 1.080787
C16 C17 1.390800
C16 H30 1.080748

Total SCF energy

Value Units
Total Energy -1582.89719435 Eh
Nuclear Repulsion 1478.96600837 Eh
Electronic Energy -3061.86320272 Eh
One Electron Energy -5089.30228952 Eh
Two Electron Energy 2027.43908680 Eh
Potential Energy -3161.37829977 Eh
Kinetic Energy 1578.48110542 Eh
Virial Ratio 2.00279768
Dispersion correction -0.013567727 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -40.68542 40.99385 0.30843
y -2.11256 2.46730 0.35474
z -3.48723 1.79857 -1.68866
μ [Debye] 4.45542

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1582.89719435 Eh
Final Single Point Energy -1582.91076435
Nuclear Repulsion 1478.96600837 Eh
Zero point vibrational energy 0.2445854 Eh
Dispersion correction -0.013567727 Eh
Total enthalpy -1582.64754354 Eh
Final Gibbs free energy -1582.71075713 Eh

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