GENERAL INFO

Title: /opt/Se_Cl_cys Se_Cl_cys
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101884
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 N6 1.468395
C1 H2 1.094071
C1 C3 1.552013
C1 C9 1.527422
C3 O4 1.336295
C3 O5 1.201974
O4 H12 0.982892
N6 H7 1.009510
N6 H8 1.013463
C9 H10 1.091278
C9 H11 1.093946
C9 S14 1.834132
Se13 S14 2.417740
Se13 C16 1.974734
Se13 C20 1.968339
C16 H18 1.086106
C16 H17 1.086812
C16 H19 1.086324
C20 H21 1.086137
C20 H22 1.086503
C20 H23 1.084855

Total SCF energy

Value Units
Total Energy -3660.94427521 Eh
Nuclear Repulsion 1472.71546917 Eh
Electronic Energy -5133.65974438 Eh
One Electron Energy -8005.44741318 Eh
Two Electron Energy 2871.78766880 Eh
Potential Energy -7343.92208425 Eh
Kinetic Energy 3682.97780903 Eh
Virial Ratio 1.99401747

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.20711 -2.51301 -0.30590
y 1.12801 -1.87340 -0.74538
z 30.09398 -29.78161 0.31237
μ [Debye] 2.19649

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3660.94427521 Eh
Dispersion correction -0.05040166 Eh
Final Single Point Energy -3662.83021595 Eh
Nuclear Repulsion 1472.71546917 Eh
Zero point vibrational energy 0.17792622 Eh
Total enthalpy -3662.6366482 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02303471 Eh
Rotational entropy 0.01443526 Eh
Translational entropy 0.0202495 Eh
Final entropy 0.05771947 Eh
Final Gibbs free energy -3662.69436767 Eh

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