GENERAL INFO

Title: /prot-deprot-site 4MBA_Deprot2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495078
Program: Orca 6.1.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C7H5O2S
Calculation type: Geometry optimization
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 1.775483
S1 H15 1.335909
O2 C10 1.244711
O3 C10 1.244941
C4 C5 1.388861
C4 C6 1.388858
C4 C10 1.549584
C5 C8 1.386949
C5 H11 1.083335
C6 H12 1.083216
C6 C9 1.387102
C7 C9 1.390378
C7 C8 1.390185
C8 H13 1.084968
C9 H14 1.084905

Total SCF energy

Value Units
Total Energy -818.51320024569679 Eh
Nuclear Repulsion 536.01239493250409 Eh
Electronic Energy -1354.52559696114895 Eh
One Electron Energy -2198.44824558066875 Eh
Two Electron Energy 843.92264861951992 Eh
Potential Energy -1634.76972956167765 Eh
Kinetic Energy 816.25652931598097 Eh
Virial Ratio 2.00276465896280

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 4.219329007 0.210469139 4.429798146
y -1.195487092 0.917771729 -0.277715363
z -0.000628069 0.000059012 -0.000569057
μ [Debye] 11.281757684

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -818.51320025 Eh
Dispersion correction -0.00448383 Eh
Final Single Point Energy -818.51835867 Eh
Nuclear Repulsion 536.01239493 Eh
Zero point vibrational energy 0.10186999 Eh
Total enthalpy -818.40738724 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00892529 Eh
Rotational entropy 0.01428385 Eh
Translational entropy 0.01947516 Eh
Final entropy 0.0426843 Eh
Final Gibbs free energy -818.45007154 Eh

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