GENERAL INFO

Title: /opt/Se_Cl_cys const_Se_Cl_cys
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101882
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C5H12ClNO2SeS
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 N6 1.524553
C1 H2 1.088793
C1 C3 1.600103
C1 C9 1.510724
C3 O4 1.259964
C3 O5 1.224063
N6 H12 1.000000
N6 H7 1.000000
N6 H8 1.000001
C9 H10 1.091410
C9 H11 1.093645
C9 S14 1.842110
Se13 S14 2.419353
Se13 C16 1.976726
Se13 C20 1.969712
C16 H17 1.087990
C16 H19 1.086389
C16 H18 1.086695
C20 H21 1.086261
C20 H22 1.087145
C20 H23 1.085268

Restrictions in the Geometry Optimization

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 1.19330 -2.24376 -1.05045
y 1.44400 -2.96751 -1.52351
z 29.51813 -30.59145 -1.07332
μ [Debye] 5.43763

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3660.94427521 Eh
Dispersion correction -0.05088388 Eh
Final Single Point Energy -3662.80228725 Eh
Nuclear Repulsion 1472.71546917 Eh
Zero point vibrational energy 0.17856264 Eh
Total enthalpy -3662.60931753 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01976224 Eh
Rotational entropy 0.01443533 Eh
Translational entropy 0.0202495 Eh
Final entropy 0.05444707 Eh
Final Gibbs free energy -3662.6637646 Eh

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