GENERAL INFO

Title: DIAZOXIDE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285636
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C8H8ClN2O2S
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 C12 1.711403
S2 C7 1.722178
S2 O3 1.560152
S2 N6 1.556513
S2 O4 1.413552
O3 H22 0.968633
N5 C8 1.394915
N5 C9 1.333591
N5 H15 1.007403
N6 C9 1.309363
C7 C10 1.394102
C7 C8 1.392108
C8 C11 1.392806
C9 C14 1.488099
C10 C12 1.376820
C10 H16 1.081765
C11 C13 1.375520
C11 H17 1.082725
C12 C13 1.398340
C13 H18 1.081534
C14 H20 1.089785
C14 H21 1.089433
C14 H19 1.087485

Total SCF energy

Value Units
Total Energy -1427.82408188 Eh
Nuclear Repulsion 1153.38871933 Eh
Electronic Energy -2581.21280121 Eh
One Electron Energy -4232.21390039 Eh
Two Electron Energy 1651.00109917 Eh
Potential Energy -2851.93991886 Eh
Kinetic Energy 1424.11583697 Eh
Virial Ratio 2.00260389
Dispersion correction -0.009390089 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 15.52023 -13.69040 1.82983
y 8.65819 -6.85961 1.79858
z 1.20424 -0.50871 0.69554
μ [Debye] 6.75705

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1427.82408188 Eh
Final Single Point Energy -1427.83348243
Nuclear Repulsion 1153.38871933 Eh
Zero point vibrational energy 0.16078242 Eh
Dispersion correction -0.009390089 Eh
Total enthalpy -1427.65910632 Eh
Final Gibbs free energy -1427.71143509 Eh

Report data Creative Commons License
This HTML file Creative Commons License