GENERAL INFO

Title: CLOTHIANDIN_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285662
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C6H9ClN5O2S
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 C14 1.695231
S2 C14 1.725207
S2 C11 1.722202
O3 N9 1.189316
O4 N9 1.203526
N5 C10 1.461652
N5 C12 1.317201
N5 H18 1.010194
N6 N9 1.410588
N6 C12 1.367929
N6 H20 1.008102
N7 C13 1.364973
N7 C14 1.286313
N8 C15 1.458600
N8 C12 1.322423
N8 H24 1.009057
C10 C11 1.503130
C10 H17 1.093158
C10 H16 1.089053
C11 C13 1.359291
C13 H19 1.081859
C15 H21 1.091323
C15 H23 1.089914
C15 H22 1.085320

Total SCF energy

Value Units
Total Energy -1516.38792484 Eh
Nuclear Repulsion 1227.03794720 Eh
Electronic Energy -2743.42587204 Eh
One Electron Energy -4499.54785785 Eh
Two Electron Energy 1756.12198582 Eh
Potential Energy -3028.83894950 Eh
Kinetic Energy 1512.45102466 Eh
Virial Ratio 2.00260299
Dispersion correction -0.009931193 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -16.86154 14.65218 -2.20936
y 5.40358 -4.09565 1.30793
z 4.14787 -2.76216 1.38571
μ [Debye] 7.41584

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1516.38792484 Eh
Final Single Point Energy -1516.39789106
Nuclear Repulsion 1227.0379472 Eh
Zero point vibrational energy 0.17708711 Eh
Dispersion correction -0.009931193 Eh
Total enthalpy -1516.20483345 Eh
Final Gibbs free energy -1516.2631715 Eh

Report data Creative Commons License
This HTML file Creative Commons License