GENERAL INFO

Title: Acibenzolar_S_methyl_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285452
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C8H7N2OS2
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
C1 S2 1.797224
C1 H14 1.087849
C1 H15 1.086472
C1 H16 1.086307
S2 C3 1.681676
C3 C5 1.443203
C3 O4 1.301184
O4 H20 0.965326
C5 C13 1.415967
C5 C6 1.401360
C6 C7 1.385857
C6 H17 1.084778
C7 C8 1.382213
C7 H18 1.080580
C8 C9 1.389790
C8 H19 1.082164
C9 C13 1.403862
C9 N10 1.381582
N10 N11 1.246458
N11 S12 1.707164
S12 C13 1.701175

Total SCF energy

Value Units
Total Energy -1289.93581442 Eh
Nuclear Repulsion 965.66369319 Eh
Electronic Energy -2255.59950761 Eh
One Electron Energy -3670.64643094 Eh
Two Electron Energy 1415.04692332 Eh
Potential Energy -2575.99536554 Eh
Kinetic Energy 1286.05955111 Eh
Virial Ratio 2.00301406
Dispersion correction -0.007240047 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.02478 -6.36301 2.66176
y 8.72392 -6.59949 2.12443
z 0.35826 -0.20269 0.15557
μ [Debye] 8.66540

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1289.93581442 Eh
Final Single Point Energy -1289.94803961
Nuclear Repulsion 965.66369319 Eh
Zero point vibrational energy 0.14277932 Eh
Dispersion correction -0.007240047 Eh
Total enthalpy -1289.79287381 Eh
Final Gibbs free energy -1289.84265488 Eh

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