GENERAL INFO

Title: Se_35_P_1_35_F_1_P_1_35_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488098
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H3FPSe
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 1

Bond distances

Atom1 Atom2 Distance
Se1 H4 1.470812
Se1 F2 1.704929
Se1 P3 2.330722
P3 H6 1.417274
P3 H5 1.413616

Total SCF energy

Value Units
Total Energy -2842.52137265 Eh
Nuclear Repulsion 278.57601649 Eh
Electronic Energy -3121.09738914 Eh
One Electron Energy -4495.11946378 Eh
Two Electron Energy 1374.02207464 Eh
Potential Energy -5682.32894737 Eh
Kinetic Energy 2839.80757472 Eh
Virial Ratio 2.00095563

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.83292 5.72948 -1.10344
y 0.84525 0.07402 0.91927
z -3.73043 4.07808 0.34764
μ [Debye] 3.75593

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2842.52137265 Eh
Dispersion correction -0.00215652 Eh
Final Single Point Energy -2842.51103767 Eh
Nuclear Repulsion 278.57601649 Eh
Zero point vibrational energy 0.03030948 Eh
Total enthalpy -2842.47486664 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00361531 Eh
Rotational entropy 0.01216591 Eh
Translational entropy 0.01926397 Eh
Final entropy 0.03504519 Eh
Final Gibbs free energy -2842.50991183 Eh

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