GENERAL INFO

Title: Se_1_P_1_1_F_1_P_1_1_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487894
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H2FSe
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 F2 1.690312
Se1 H3 1.471719
Se1 H4 1.471757

Total SCF energy

Value Units
Total Energy -2500.94050711 Eh
Nuclear Repulsion 124.50868269 Eh
Electronic Energy -2625.44918979 Eh
One Electron Energy -3716.80850666 Eh
Two Electron Energy 1091.35931687 Eh
Potential Energy -4999.67232687 Eh
Kinetic Energy 2498.73181976 Eh
Virial Ratio 2.00088392

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00944 -1.21009 -1.20065
y 0.01323 0.13569 0.14893
z -2.32939 2.20581 -0.12358
μ [Debye] 3.09120

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2500.94050711 Eh
Dispersion correction -0.00076789 Eh
Final Single Point Energy -2500.92888119 Eh
Nuclear Repulsion 124.50868269 Eh
Zero point vibrational energy 0.01977281 Eh
Total enthalpy -2500.90512897 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00024978 Eh
Rotational entropy 0.00981473 Eh
Translational entropy 0.01887087 Eh
Final entropy 0.02893538 Eh
Final Gibbs free energy -2500.93406436 Eh

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