GENERAL INFO

Title: /opt/Se_OH_cys const_Se_OH_cys
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101875
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C5H13NO3SeS
Calculation type: Geometry optimization Restricted
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 C10 1.519220
C1 H2 1.090097
C1 N6 1.516026
C1 C3 1.583521
C3 O5 1.230785
C3 O4 1.259867
N6 H7 1.000000
N6 H9 1.000000
N6 H8 1.000000
C10 H12 1.091697
C10 H11 1.087885
C10 S13 1.842642
S13 Se14 2.533234
Se14 C15 1.962123
Se14 C19 2.056173
Se14 O23 1.902266
C15 H17 1.085182
C15 H16 1.088394
C15 H18 1.089922
C19 H21 1.091510
C19 H20 1.091616
C19 H22 1.090041
O23 H24 0.969326

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -3278.08783316 Eh
Nuclear Repulsion 1151.48855568 Eh
Electronic Energy -4429.57638884 Eh
One Electron Energy -6839.36306881 Eh
Two Electron Energy 2409.78667997 Eh
Potential Energy -6570.10275345 Eh
Kinetic Energy 3292.01492029 Eh
Virial Ratio 1.99576943

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.09460 -8.28076 -0.18616
y 2.73023 -4.12988 -1.39965
z 14.99605 -19.63539 -4.63934
μ [Debye] 12.32633

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3278.08783316 Eh
Dispersion correction -0.04842314 Eh
Final Single Point Energy -3278.37723062 Eh
Nuclear Repulsion 1151.48855568 Eh
Zero point vibrational energy 0.1912417 Eh
Total enthalpy -3278.17103986 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02064328 Eh
Rotational entropy 0.01419337 Eh
Translational entropy 0.02014717 Eh
Final entropy 0.05498382 Eh
Final Gibbs free energy -3278.22602368 Eh

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