GENERAL INFO

Title: /bases/aug_cc_pvtz/OH_SH opt_se-met_OH-SH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101836
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C2H8OSeS
Calculation type: Geometry optimization
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
Se1 C6 1.953267
Se1 O12 1.982062
Se1 C2 1.953276
Se1 S10 2.494674
C2 H3 1.083865
C2 H5 1.083549
C2 H4 1.085523
C6 H9 1.083867
C6 H8 1.085522
C6 H7 1.083546
S10 H11 1.343904
O12 H13 0.962887

Total SCF energy

Value Units
Total Energy -2956.14359064 Eh
Nuclear Repulsion 492.33867961 Eh
Electronic Energy -3448.48227025 Eh
One Electron Energy -5085.05700740 Eh
Two Electron Energy 1636.57473714 Eh
Potential Energy -5906.25190276 Eh
Kinetic Energy 2950.10831212 Eh
Virial Ratio 2.00204578

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.36353 0.98624 0.62270
y -0.00128 0.00129 0.00001
z 7.06983 -7.06672 0.00311
μ [Debye] 1.58281

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2956.14359064 Eh
Dispersion correction -0.02241191 Eh
Final Single Point Energy -2956.16636572 Eh
Nuclear Repulsion 492.33867961 Eh
Zero point vibrational energy 0.09630841 Eh
Total enthalpy -2956.06148843 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00829943 Eh
Rotational entropy 0.01217456 Eh
Translational entropy 0.01952895 Eh
Final entropy 0.04000294 Eh
Final Gibbs free energy -2956.10149137 Eh

Report data Creative Commons License
This HTML file Creative Commons License