GENERAL INFO

Title: DIAZOXIDE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285637
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 1.710445
S2 C7 1.741588
S2 N6 1.724077
S2 O4 1.415423
S2 O3 1.412604
N5 C8 1.413068
N5 C9 1.316348
N5 H15 1.008362
N6 C9 1.324457
N6 H22 1.011827
C7 C8 1.389480
C7 C10 1.385619
C8 C11 1.386727
C9 C14 1.486292
C10 C12 1.384535
C10 H16 1.081920
C11 C13 1.380503
C11 H17 1.083092
C12 C13 1.392392
C13 H18 1.081194
C14 H19 1.091591
C14 H20 1.089836
C14 H21 1.087011

Total SCF energy

Value Units
Total Energy -1427.83639235 Eh
Nuclear Repulsion 1153.47397404 Eh
Electronic Energy -2581.31036639 Eh
One Electron Energy -4232.41782376 Eh
Two Electron Energy 1651.10745738 Eh
Potential Energy -2851.96151046 Eh
Kinetic Energy 1424.12511811 Eh
Virial Ratio 2.00260600
Dispersion correction -0.009698496 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -17.14561 14.20236 -2.94325
y 10.46344 -7.37262 3.09082
z -1.07485 0.52213 -0.55272
μ [Debye] 10.93901

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1427.83639235 Eh
Final Single Point Energy -1427.84610101
Nuclear Repulsion 1153.47397404 Eh
Zero point vibrational energy 0.1624757 Eh
Dispersion correction -0.009698496 Eh
Total enthalpy -1427.67048031 Eh
Final Gibbs free energy -1427.72181428 Eh

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