GENERAL INFO

Title: /opt/cys_cyclic cys-cyclic
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101895
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 C3 1.516186
C1 N18 1.508221
C1 H4 1.090982
C1 C2 1.561491
C2 O17 1.262477
C2 O22 1.229427
C3 H5 1.088133
C3 H6 1.092901
C3 S16 1.857393
Se7 C12 1.965561
Se7 S16 2.443536
Se7 C8 1.963052
C8 H10 1.088281
C8 H11 1.088089
C8 H9 1.087325
C12 H15 1.087798
C12 H14 1.088734
C12 H13 1.088293
N18 H20 1.019035
N18 H19 1.059721
N18 H21 1.021124

Total SCF energy

Value Units
Total Energy -3201.89130539 Eh
Nuclear Repulsion 1116.13447055 Eh
Electronic Energy -4318.02577594 Eh
One Electron Energy -6644.79239543 Eh
Two Electron Energy 2326.76661949 Eh
Potential Energy -6419.14155198 Eh
Kinetic Energy 3217.25024659 Eh
Virial Ratio 1.99522607

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.60962 -1.58698 -3.19660
y -17.37128 17.61103 0.23975
z -8.35300 9.24705 0.89406
μ [Debye] 8.45892

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3201.89130539 Eh
Dispersion correction -0.0418521 Eh
Final Single Point Energy -3202.34283453 Eh
Nuclear Repulsion 1116.13447055 Eh
Zero point vibrational energy 0.17758557 Eh
Total enthalpy -3202.15158575 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01852789 Eh
Rotational entropy 0.01396539 Eh
Translational entropy 0.02004578 Eh
Final entropy 0.05253905 Eh
Final Gibbs free energy -3202.20412481 Eh

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