GENERAL INFO

Title: Acibenzolar_S_methyl_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285453
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 1.797898
C1 H16 1.089718
C1 H15 1.089718
C1 H14 1.088399
S2 C3 1.697410
C3 C5 1.431409
C3 O4 1.301733
O4 H20 0.963603
C5 C13 1.418972
C5 C6 1.405664
C6 C7 1.383905
C6 H17 1.080656
C7 C8 1.383162
C7 H18 1.080570
C8 C9 1.390480
C8 H19 1.082362
C9 C13 1.403179
C9 N10 1.380892
N10 N11 1.245434
N11 S12 1.711354
S12 C13 1.699119

Total SCF energy

Value Units
Total Energy -1289.93543902 Eh
Nuclear Repulsion 965.77196880 Eh
Electronic Energy -2255.70740782 Eh
One Electron Energy -3670.98593658 Eh
Two Electron Energy 1415.27852876 Eh
Potential Energy -2575.98744923 Eh
Kinetic Energy 1286.05201020 Eh
Virial Ratio 2.00301965
Dispersion correction -0.007050389 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -10.34149 6.87332 -3.46817
y 7.90617 -6.28987 1.61630
z 0.00036 -0.00028 0.00008
μ [Debye] 9.72570

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1289.93543902 Eh
Final Single Point Energy -1289.94770941
Nuclear Repulsion 965.7719688 Eh
Zero point vibrational energy 0.14279164 Eh
Dispersion correction -0.007050389 Eh
Total enthalpy -1289.79256825 Eh
Final Gibbs free energy -1289.84218017 Eh

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