GENERAL INFO

Title: /opt/Sulfox const_Se_Sulfox_cys
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101889
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C5H12NO2SeS
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 1

Bond distances

Atom1 Atom2 Distance
Se1 S10 2.466012
Se1 C2 1.966108
Se1 C6 1.965151
C2 H4 1.087924
C2 H3 1.088691
C2 H5 1.087690
C6 H9 1.088206
C6 H7 1.088271
C6 H8 1.087350
S10 C11 1.854712
C11 H13 1.092987
C11 H12 1.088124
C11 C14 1.516826
C14 C16 1.559966
C14 H15 1.090821
C14 N19 1.516041
C16 O18 1.223986
C16 O17 1.268856
N19 H22 1.000000
N19 H20 1.000000
N19 H21 1.000000

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -3202.02452432 Eh
Nuclear Repulsion 1002.64304443 Eh
Electronic Energy -4204.66756875 Eh
One Electron Energy -6420.61532831 Eh
Two Electron Energy 2215.94775955 Eh
Potential Energy -6417.78535988 Eh
Kinetic Energy 3215.76083556 Eh
Virial Ratio 1.99572844

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.01569 1.73984 1.72415
y 19.17231 -19.11949 0.05282
z 1.45999 -4.31820 -2.85821
μ [Debye] 8.48550

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3202.02452432 Eh
Dispersion correction -0.04175496 Eh
Final Single Point Energy -3202.33995084 Eh
Nuclear Repulsion 1002.64304443 Eh
Zero point vibrational energy 38.68341554 Eh
Total enthalpy -3163.65275854 Eh
Electronic entropy 0 Eh
Vibrational entropy 0 Eh
Rotational entropy 0.01396746 Eh
Translational entropy 0.02004578 Eh
Final entropy 0.03401325 Eh
Final Gibbs free energy -3163.68677179 Eh

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