GENERAL INFO

Title: TSAB15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484681
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H10F3
Calculation type: Geometry optimization TS
Method: DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.395122
C1 F26 1.315738
C1 C2 1.391308
C2 F27 1.326153
C2 C3 1.379505
C3 H7 1.083796
C3 C4 1.398788
C4 C9 1.455013
C4 C5 1.399948
C5 C6 1.376812
C5 H8 1.082572
C6 F25 1.326511
C9 H11 1.356106
C9 H10 1.087774
C9 C24 1.404223
H11 C24 1.285517
H12 C24 1.087904
C13 C24 1.463809
C13 C14 1.398289
C13 C15 1.399212
C14 C16 1.384787
C14 H17 1.085270
C15 C18 1.382853
C15 H19 1.084258
C16 H21 1.083152
C16 C20 1.389786
C18 H22 1.083253
C18 C20 1.392898
C20 H23 1.083938

Total SCF energy

Value Units
Total Energy -839.21488887124804 Eh
Nuclear Repulsion 1069.78888292905049 Eh
Electronic Energy -1909.00378781844188 Eh
One Electron Energy -3251.02898164772932 Eh
Two Electron Energy 1342.02519382928745 Eh
Potential Energy -1674.96037387860952 Eh
Kinetic Energy 835.74548500736137 Eh
Virial Ratio 2.00415126844970

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.670247165 -1.364358412 0.305888753
y 35.867491969 -32.655201654 3.212290315
z -1.252565696 0.829358396 -0.423207301
μ [Debye] 8.272168798

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -839.21488887 Eh
Dispersion correction -0.06105821 Eh
Final Single Point Energy -839.27694908 Eh
Nuclear Repulsion 1069.78888293 Eh
Zero point vibrational energy 0.20060057 Eh
Total enthalpy -839.06173553 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01867903 Eh
Rotational entropy 0.01594458 Eh
Translational entropy 0.0200827 Eh
Final entropy 0.05470631 Eh
Final Gibbs free energy -839.11644184 Eh

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