GENERAL INFO

Title: S_33_P_1_33_F_P_1_33_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487585
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8F2S
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
F1 S2 1.725992
S2 C11 1.777926
S2 C4 1.778399
S2 F3 1.726084
C4 C9 1.373883
C4 C5 1.392408
C5 C6 1.385445
C5 C10 1.461857
C6 C7 1.388712
C6 H16 1.082385
C7 C8 1.387351
C7 H17 1.081586
C8 C9 1.391047
C8 H18 1.081337
C9 H19 1.081291
C10 C15 1.385338
C10 C11 1.392516
C11 C12 1.373672
C12 C13 1.391032
C12 H20 1.081246
C13 H21 1.081322
C13 C14 1.387479
C14 H22 1.081551
C14 C15 1.388624
C15 H23 1.082375

Total SCF energy

Value Units
Total Energy -1058.09303098 Eh
Nuclear Repulsion 1109.43288604 Eh
Electronic Energy -2167.52591702 Eh
One Electron Energy -3656.62167677 Eh
Two Electron Energy 1489.09575975 Eh
Potential Energy -2110.96286532 Eh
Kinetic Energy 1052.86983434 Eh
Virial Ratio 2.00496091

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.36483 0.32802 -0.03681
y -11.01924 9.91722 -1.10202
z -0.87491 0.78692 -0.08799
μ [Debye] 2.81158

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1058.09303098 Eh
Dispersion correction -0.01760868 Eh
Final Single Point Energy -1058.0770474 Eh
Nuclear Repulsion 1109.43288604 Eh
Zero point vibrational energy 0.1721434 Eh
Total enthalpy -1057.89270721 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01388992 Eh
Rotational entropy 0.01510913 Eh
Translational entropy 0.02000234 Eh
Final entropy 0.04900139 Eh
Final Gibbs free energy -1057.9417086 Eh

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