GENERAL INFO

Title: /opt/cys_sh_cl cys-sh-cl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101885
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C5H12ClNO2SeS
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 0

Bond distances

Atom1 Atom2 Distance
C1 N17 1.464444
C1 H4 1.097850
C1 C3 1.532001
C1 C2 1.524566
C2 O20 1.207979
C2 O21 1.341978
C3 H6 1.090244
C3 H5 1.092875
C3 S16 1.832653
Se7 C12 1.967489
Se7 S16 2.406327
Se7 C8 1.971152
C8 H11 1.085210
C8 H10 1.086987
C8 H9 1.087677
C12 H14 1.084945
C12 H15 1.086972
C12 H13 1.087155
N17 H19 1.015424
N17 H18 1.015284
O21 H22 0.970117

Total SCF energy

Value Units
Total Energy -3662.53070906 Eh
Nuclear Repulsion 1392.60146865 Eh
Electronic Energy -5055.13217771 Eh
One Electron Energy -7853.54759136 Eh
Two Electron Energy 2798.41541365 Eh
Potential Energy -7339.63516216 Eh
Kinetic Energy 3677.10445311 Eh
Virial Ratio 1.99603662

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.64432 -3.38743 0.25689
y -16.33262 15.88724 -0.44538
z -12.81244 11.22185 -1.59059
μ [Debye] 4.24894

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3662.53070906 Eh
Dispersion correction -0.05021188 Eh
Final Single Point Energy -3662.83894555 Eh
Nuclear Repulsion 1392.60146865 Eh
Zero point vibrational energy 0.17714638 Eh
Total enthalpy -3662.64557277 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02461516 Eh
Rotational entropy 0.01430226 Eh
Translational entropy 0.0202495 Eh
Final entropy 0.05916692 Eh
Final Gibbs free energy -3662.70473968 Eh

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