GENERAL INFO

Title: Acibenzolar_S_methyl_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285455
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 1.795905
C1 H14 1.087049
C1 H16 1.086357
C1 H15 1.086127
S2 C3 1.760835
C3 C5 1.501877
C3 O4 1.197365
C5 C13 1.402760
C5 C6 1.377680
C6 C7 1.410061
C6 H17 1.083175
C7 C8 1.364284
C7 H18 1.081090
C8 C9 1.408605
C8 H19 1.081258
C9 C13 1.416030
C9 N10 1.346460
N10 N11 1.269363
N11 S12 1.681347
N11 H20 1.014256
S12 C13 1.701822

Total SCF energy

Value Units
Total Energy -1289.95129977 Eh
Nuclear Repulsion 971.40754393 Eh
Electronic Energy -2261.35884370 Eh
One Electron Energy -3682.33279562 Eh
Two Electron Energy 1420.97395192 Eh
Potential Energy -2576.00096796 Eh
Kinetic Energy 1286.04966819 Eh
Virial Ratio 2.00303381
Dispersion correction -0.007115599 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.15839 -5.73266 -1.57427
y 3.48798 -4.84194 -1.35397
z 0.51252 -0.53918 -0.02666
μ [Debye] 5.27829

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1289.95129977 Eh
Final Single Point Energy -1289.96262867
Nuclear Repulsion 971.40754393 Eh
Zero point vibrational energy 0.14378476 Eh
Dispersion correction -0.007115599 Eh
Total enthalpy -1289.80641734 Eh
Final Gibbs free energy -1289.85637765 Eh

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