GENERAL INFO

Title: S_6_P_1_6_F_1_P_1_6_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487726
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10FS
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
F1 S2 1.601652
S2 C9 1.741918
S2 C3 1.742171
C3 C8 1.397012
C3 C4 1.393146
C4 H15 1.080595
C4 C5 1.382170
C5 H16 1.080897
C5 C6 1.389740
C6 H17 1.081505
C6 C7 1.389054
C7 C8 1.381622
C7 H18 1.080754
C8 H19 1.083363
C9 C10 1.391417
C9 C14 1.394425
C10 C11 1.385062
C10 H20 1.082969
C11 C12 1.386933
C11 H21 1.080747
C12 C13 1.391695
C12 H22 1.081478
C13 H23 1.081034
C13 C14 1.381615
C14 H24 1.082026

Total SCF energy

Value Units
Total Energy -959.38191014 Eh
Nuclear Repulsion 943.33301187 Eh
Electronic Energy -1902.71492201 Eh
One Electron Energy -3168.15978635 Eh
Two Electron Energy 1265.44486434 Eh
Potential Energy -1913.99102431 Eh
Kinetic Energy 954.60911418 Eh
Virial Ratio 2.00499974

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.11210 0.08799 -0.02411
y 2.58311 -2.70246 -0.11935
z 8.74086 -7.99326 0.74759
μ [Debye] 1.92527

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -959.38191014 Eh
Dispersion correction -0.01711379 Eh
Final Single Point Energy -959.36532054 Eh
Nuclear Repulsion 943.33301187 Eh
Zero point vibrational energy 0.19191628 Eh
Total enthalpy -959.16097931 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01508658 Eh
Rotational entropy 0.01514742 Eh
Translational entropy 0.01988976 Eh
Final entropy 0.05012376 Eh
Final Gibbs free energy -959.21110307 Eh

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