GENERAL INFO

Title: Acibenzolar_S_methyl_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285454
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 1.795278
C1 H14 1.087109
C1 H16 1.086295
C1 H15 1.086165
S2 C3 1.755537
C3 C5 1.506052
C3 O4 1.198233
C5 C13 1.406944
C5 C6 1.374883
C6 C7 1.408629
C6 H17 1.082547
C7 C8 1.368556
C7 H18 1.081430
C8 C9 1.399345
C8 H19 1.081690
C9 C13 1.399210
C9 N10 1.370130
N10 N11 1.279663
N10 H20 1.014225
N11 S12 1.613567
S12 C13 1.716382

Total SCF energy

Value Units
Total Energy -1289.95814910 Eh
Nuclear Repulsion 969.27439892 Eh
Electronic Energy -2259.23254802 Eh
One Electron Energy -3677.93504729 Eh
Two Electron Energy 1418.70249927 Eh
Potential Energy -2576.01256019 Eh
Kinetic Energy 1286.05441109 Eh
Virial Ratio 2.00303544
Dispersion correction -0.007318254 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.22335 -5.68915 -2.46580
y 5.27145 -5.58019 -0.30874
z -0.02446 -0.15115 -0.17561
μ [Debye] 6.33225

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1289.9581491 Eh
Final Single Point Energy -1289.96935034
Nuclear Repulsion 969.27439892 Eh
Zero point vibrational energy 0.14417532 Eh
Dispersion correction -0.007318254 Eh
Total enthalpy -1289.81279321 Eh
Final Gibbs free energy -1289.8627513 Eh

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