GENERAL INFO

Title: S_12_P_1_12_F_1_P_1_12_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487306
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4FN2S
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 S2 1.595317
N1 H5 1.013675
N1 H6 1.015032
S2 N4 1.596168
S2 F3 1.598863
N4 H7 1.013844
N4 H8 1.015176

Total SCF energy

Value Units
Total Energy -608.75457825 Eh
Nuclear Repulsion 200.85101744 Eh
Electronic Energy -809.60559568 Eh
One Electron Energy -1227.78604952 Eh
Two Electron Energy 418.18045384 Eh
Potential Energy -1215.50130205 Eh
Kinetic Energy 606.74672381 Eh
Virial Ratio 2.00330921

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.24826 0.17741 -0.07085
y -4.54467 3.52573 -1.01893
z 0.50264 -0.43726 0.06538
μ [Debye] 2.60149

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -608.75457825 Eh
Dispersion correction -0.00280866 Eh
Final Single Point Energy -608.74247715 Eh
Nuclear Repulsion 200.85101744 Eh
Zero point vibrational energy 0.05881547 Eh
Total enthalpy -608.67743495 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00372962 Eh
Rotational entropy 0.01173943 Eh
Translational entropy 0.01860912 Eh
Final entropy 0.03407817 Eh
Final Gibbs free energy -608.71151311 Eh

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