GENERAL INFO

Title: S_12_P_1_12_F_P_1_12_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487309
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4F2N2S
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
N1 S2 1.672042
N1 H6 1.008045
N1 H7 1.007910
S2 F4 1.710250
S2 F3 1.712250
S2 N5 1.673116
N5 H9 1.008125
N5 H8 1.008267

Total SCF energy

Value Units
Total Energy -708.68289014 Eh
Nuclear Repulsion 289.06797272 Eh
Electronic Energy -997.75086285 Eh
One Electron Energy -1555.16603224 Eh
Two Electron Energy 557.41516939 Eh
Potential Energy -1414.81211005 Eh
Kinetic Energy 706.12921992 Eh
Virial Ratio 2.00361643

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.39817 0.41749 0.01933
y -2.46585 2.59441 0.12856
z 0.57394 -0.59282 -0.01888
μ [Debye] 0.33390

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -708.68289014 Eh
Dispersion correction -0.00342685 Eh
Final Single Point Energy -708.65714409 Eh
Nuclear Repulsion 289.06797272 Eh
Zero point vibrational energy 0.06274735 Eh
Total enthalpy -708.58758675 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0044689 Eh
Rotational entropy 0.01235024 Eh
Translational entropy 0.0189007 Eh
Final entropy 0.03571985 Eh
Final Gibbs free energy -708.6233066 Eh

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