GENERAL INFO

Title: C_33_P_1_33_F_1_P_1_33_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487090
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H8F
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 C2 1.283288
C2 C10 1.416056
C2 C3 1.415907
C3 C8 1.389531
C3 C4 1.415096
C4 C5 1.365434
C4 C9 1.480146
C5 C6 1.408760
C5 H15 1.081456
C6 C7 1.387022
C6 H16 1.081888
C7 C8 1.390162
C7 H17 1.080374
C8 H18 1.082061
C9 C14 1.365517
C9 C10 1.415069
C10 C11 1.389445
C11 C12 1.390208
C11 H19 1.082018
C12 H20 1.080367
C12 C13 1.386984
C13 C14 1.408672
C13 H21 1.081931
C14 H22 1.081514

Total SCF energy

Value Units
Total Energy -598.48446822 Eh
Nuclear Repulsion 796.19930551 Eh
Electronic Energy -1394.68377373 Eh
One Electron Energy -2376.03249996 Eh
Two Electron Energy 981.34872623 Eh
Potential Energy -1192.65969093 Eh
Kinetic Energy 594.17522271 Eh
Virial Ratio 2.00725248

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.46259 0.43476 -0.02783
y -7.82068 7.35376 -0.46691
z -1.34447 1.25909 -0.08538
μ [Debye] 1.20855

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -598.48446822 Eh
Dispersion correction -0.01534482 Eh
Final Single Point Energy -598.47103776 Eh
Nuclear Repulsion 796.19930551 Eh
Zero point vibrational energy 0.17463253 Eh
Total enthalpy -598.2860346 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01071308 Eh
Rotational entropy 0.01483003 Eh
Translational entropy 0.0197287 Eh
Final entropy 0.04527181 Eh
Final Gibbs free energy -598.33130642 Eh

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