GENERAL INFO

Title: S_6_P_1_6_F_P_1_6_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487729
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10F2S
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 1.729047
S2 F9 1.731555
S2 C3 1.799194
S2 C10 1.793523
C3 C8 1.387334
C3 C4 1.388006
C4 C5 1.384906
C4 H16 1.079282
C5 C6 1.387352
C5 H17 1.081703
C6 H18 1.081933
C6 C7 1.385392
C7 C8 1.387487
C7 H19 1.081660
C8 H20 1.079266
C10 C15 1.385864
C10 C11 1.386463
C11 C12 1.385539
C11 H21 1.080620
C12 H22 1.081705
C12 C13 1.387370
C13 C14 1.385839
C13 H23 1.081835
C14 C15 1.386698
C14 H24 1.081580
C15 H25 1.080265

Total SCF energy

Value Units
Total Energy -1059.29273504 Eh
Nuclear Repulsion 1108.61508190 Eh
Electronic Energy -2167.90781694 Eh
One Electron Energy -3656.65518572 Eh
Two Electron Energy 1488.74736878 Eh
Potential Energy -2113.20146201 Eh
Kinetic Energy 1053.90872697 Eh
Virial Ratio 2.00510861

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.66985 -0.60884 0.06101
y 4.69652 -4.20938 0.48714
z -9.51207 8.52366 -0.98841
μ [Debye] 2.80518

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1059.29273504 Eh
Dispersion correction -0.01826604 Eh
Final Single Point Energy -1059.2680804 Eh
Nuclear Repulsion 1108.6150819 Eh
Zero point vibrational energy 0.19433317 Eh
Total enthalpy -1059.06042044 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01608372 Eh
Rotational entropy 0.01526687 Eh
Translational entropy 0.02001512 Eh
Final entropy 0.05136571 Eh
Final Gibbs free energy -1059.11178615 Eh

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