GENERAL INFO

Title: Se_9_R_1_9_R_1_9_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488263
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH3FSe
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
F1 Se2 1.639275
Se2 C3 1.816383
C3 H4 1.104072
C3 H6 1.126723
C3 H5 1.149460

Total SCF energy

Value Units
Total Energy -2538.92112552 Eh
Nuclear Repulsion 204.65337952 Eh
Electronic Energy -2743.57450503 Eh
One Electron Energy -3910.86682676 Eh
Two Electron Energy 1167.29232173 Eh
Potential Energy -5075.25568655 Eh
Kinetic Energy 2536.33456103 Eh
Virial Ratio 2.00101980

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -7.11687 4.95187 -2.16500
y -3.56502 3.60962 0.04460
z -2.03576 2.18416 0.14841
μ [Debye] 5.51707

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2538.92112552 Eh
Dispersion correction -0.00166175 Eh
Final Single Point Energy -2538.90931949 Eh
Nuclear Repulsion 204.65337952 Eh
Zero point vibrational energy 0.03554596 Eh
Total enthalpy -2538.86832698 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00288938 Eh
Rotational entropy 0.01127091 Eh
Translational entropy 0.01904425 Eh
Final entropy 0.03320454 Eh
Final Gibbs free energy -2538.90153151 Eh

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