GENERAL INFO

Title: Se_12_P_1_12_F_1_P_1_12_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487798
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4FN2Se
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
N1 Se2 1.736175
N1 H5 1.015138
N1 H6 1.015997
Se2 N4 1.737342
Se2 F3 1.717271
N4 H7 1.015262
N4 H8 1.016094

Total SCF energy

Value Units
Total Energy -2611.47080640 Eh
Nuclear Repulsion 330.62837484 Eh
Electronic Energy -2942.09918124 Eh
One Electron Energy -4275.62358577 Eh
Two Electron Energy 1333.52440453 Eh
Potential Energy -5219.82182081 Eh
Kinetic Energy 2608.35101441 Eh
Virial Ratio 2.00119608

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.96794 0.89474 -0.07320
y -6.20199 5.23671 -0.96528
z -3.12599 3.05304 -0.07294
μ [Debye] 2.46758

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2611.4708064 Eh
Dispersion correction -0.00280857 Eh
Final Single Point Energy -2611.4512033 Eh
Nuclear Repulsion 330.62837484 Eh
Zero point vibrational energy 0.05652621 Eh
Total enthalpy -2611.38793757 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0047232 Eh
Rotational entropy 0.01201297 Eh
Translational entropy 0.01924286 Eh
Final entropy 0.03597904 Eh
Final Gibbs free energy -2611.42391661 Eh

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