GENERAL INFO

Title: /prot-deprot-site 4MBA_Deprot1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495077
Program: Orca 6.1.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C7H5O2S
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
S1 C7 1.705541
O2 H15 0.961023
O2 C10 1.366897
O3 C10 1.215677
C4 C6 1.403529
C4 C10 1.451382
C4 C5 1.403165
C5 C8 1.371747
C5 H11 1.083800
C6 C9 1.372679
C6 H12 1.083190
C7 C9 1.421166
C7 C8 1.421684
C8 H13 1.083177
C9 H14 1.083212

Total SCF energy

Value Units
Total Energy -818.52781104823555 Eh
Nuclear Repulsion 537.65897247873454 Eh
Electronic Energy -1356.18678303842171 Eh
One Electron Energy -2201.86719648562030 Eh
Two Electron Energy 845.68041344719848 Eh
Potential Energy -1634.78744192658041 Eh
Kinetic Energy 816.25963087834486 Eh
Virial Ratio 2.00277874843259

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -2.804571773 -0.040986220 -2.845557993
y 0.827614050 -0.293252394 0.534361656
z -0.000131862 0.001575995 0.001444133
μ [Debye] 7.359260140

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -818.52781105 Eh
Dispersion correction -0.00449646 Eh
Final Single Point Energy -818.53366362 Eh
Nuclear Repulsion 537.65897248 Eh
Zero point vibrational energy 0.10638269 Eh
Total enthalpy -818.41809537 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00899926 Eh
Rotational entropy 0.01428047 Eh
Translational entropy 0.01947516 Eh
Final entropy 0.04275489 Eh
Final Gibbs free energy -818.46085026 Eh

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