GENERAL INFO

Title: C_10_R_1_10_R_1_10_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486799
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F
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 2

Bond distances

Atom1 Atom2 Distance
F1 C2 1.194358
C2 C3 1.290862
C3 C4 1.477376
C3 C8 1.477500
C4 H9 1.083234
C4 C5 1.353695
C5 C6 1.415110
C5 H10 1.084224
C6 H11 1.085900
C6 C7 1.415052
C7 H12 1.084230
C7 C8 1.353870
C8 H13 1.083269

Total SCF energy

Value Units
Total Energy -367.86799333 Eh
Nuclear Repulsion 317.09798208 Eh
Electronic Energy -684.96597541 Eh
One Electron Energy -1104.27257127 Eh
Two Electron Energy 419.30659586 Eh
Potential Energy -733.24246968 Eh
Kinetic Energy 365.37447635 Eh
Virial Ratio 2.00682455

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -9.47866 9.35627 -0.12240
y 0.70151 -0.69225 0.00926
z 0.66607 -0.65897 0.00710
μ [Debye] 0.31252

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -367.86799333 Eh
Dispersion correction -0.00693558 Eh
Final Single Point Energy -367.85964759 Eh
Nuclear Repulsion 317.09798208 Eh
Zero point vibrational energy 0.09881338 Eh
Total enthalpy -367.75321005 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00637965 Eh
Rotational entropy 0.01331875 Eh
Translational entropy 0.01898175 Eh
Final entropy 0.03868015 Eh
Final Gibbs free energy -367.7918902 Eh

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