GENERAL INFO

Title: /opt/cys_sh+ cys-sh+
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101878
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C5H12NO2SeS
Calculation type: Geometry optimization Minimum
Method: DFT ( B3LYP/G )

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 H4 1.092174
C1 N17 1.444481
C1 C3 1.545916
C1 C2 1.529559
C2 O20 1.212845
C2 O21 1.332028
C3 S16 1.845668
C3 H6 1.094065
C3 H5 1.087628
Se7 S16 2.243427
Se7 C8 1.964206
Se7 C12 1.968139
C8 H11 1.089631
C8 H10 1.087430
C8 H9 1.085348
C12 H13 1.087624
C12 H14 1.090154
C12 H15 1.087285
N17 H18 1.013974
N17 H19 1.012685
O21 H22 0.971656

Total SCF energy

Value Units
Total Energy -3202.13285469 Eh
Nuclear Repulsion 1083.15088922 Eh
Electronic Energy -4285.28374392 Eh
One Electron Energy -6580.14863391 Eh
Two Electron Energy 2294.86489000 Eh
Potential Energy -6419.27219994 Eh
Kinetic Energy 3217.13934525 Eh
Virial Ratio 1.99533546

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.72395 2.07958 0.35563
y -11.63800 12.60552 0.96752
z -7.88583 8.24493 0.35910
μ [Debye] 2.77455

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3202.13285469 Eh
Dispersion correction -0.04444732 Eh
Final Single Point Energy -3202.36136313 Eh
Nuclear Repulsion 1083.15088922 Eh
Zero point vibrational energy 0.17668138 Eh
Total enthalpy -3202.1698919 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02130562 Eh
Rotational entropy 0.01375256 Eh
Translational entropy 0.02004578 Eh
Final entropy 0.05510396 Eh
Final Gibbs free energy -3202.22499586 Eh

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