GENERAL INFO

Title: Se_2_P_1_2_F_1_P_1_2_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488026
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4F2Se
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 0

Bond distances

Atom1 Atom2 Distance
Se1 C4 1.935647
Se1 H5 1.527579
Se1 F3 1.844920
Se1 F2 1.740413
C4 H7 1.085903
C4 H6 1.089175
C4 H8 1.090472

Total SCF energy

Value Units
Total Energy -2640.12388977 Eh
Nuclear Repulsion 333.11031705 Eh
Electronic Energy -2973.23420682 Eh
One Electron Energy -4338.50849566 Eh
Two Electron Energy 1365.27428884 Eh
Potential Energy -5277.05040446 Eh
Kinetic Energy 2636.92651469 Eh
Virial Ratio 2.00121254

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.00732 -7.01065 0.99668
y -0.90362 1.99417 1.09054
z -2.39691 2.26963 -0.12728
μ [Debye] 3.76911

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2640.12388977 Eh
Dispersion correction -0.00263256 Eh
Final Single Point Energy -2640.09852032 Eh
Nuclear Repulsion 333.11031705 Eh
Zero point vibrational energy 0.05268791 Eh
Total enthalpy -2640.03945002 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00433223 Eh
Rotational entropy 0.01215116 Eh
Translational entropy 0.01927512 Eh
Final entropy 0.03575851 Eh
Final Gibbs free energy -2640.07520852 Eh

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