GENERAL INFO

Title: CHLORPROPAMIDE_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285684
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 1.706821
S2 C9 1.718978
S2 N6 1.600040
S2 O4 1.557881
S2 O3 1.416340
O4 H31 0.969606
O5 C11 1.194414
N6 C11 1.471189
N6 H22 1.013191
N7 C8 1.466277
N7 C11 1.341351
N7 H23 1.007752
C8 C10 1.522151
C8 H18 1.090450
C8 H19 1.089319
C9 C13 1.394932
C9 C12 1.392390
C10 C14 1.522499
C10 H20 1.093645
C10 H21 1.092268
C12 C15 1.379618
C12 H24 1.081905
C13 C16 1.377302
C13 H25 1.081820
C14 H26 1.091321
C14 H28 1.090988
C14 H27 1.088732
C15 C17 1.391142
C15 H29 1.080724
C16 C17 1.394290
C16 H30 1.080795

Total SCF energy

Value Units
Total Energy -1582.89751835 Eh
Nuclear Repulsion 1484.05411780 Eh
Electronic Energy -3066.95163615 Eh
One Electron Energy -5099.19377532 Eh
Two Electron Energy 2032.24213917 Eh
Potential Energy -3161.37832493 Eh
Kinetic Energy 1578.48080658 Eh
Virial Ratio 2.00279808
Dispersion correction -0.013677848 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 40.96609 -40.91612 0.04997
y -1.35722 0.86678 -0.49044
z -1.09901 1.92599 0.82698
μ [Debye] 2.44717

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1582.89751835 Eh
Final Single Point Energy -1582.91125644
Nuclear Repulsion 1484.0541178 Eh
Zero point vibrational energy 0.24407169 Eh
Dispersion correction -0.013677848 Eh
Total enthalpy -1582.64834587 Eh
Final Gibbs free energy -1582.71234182 Eh

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