GENERAL INFO

Title: C_6_P_1_6_F_P_1_6_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487237
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H10F2
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 C2 1.360590
C2 C3 1.508213
C2 F9 1.360579
C2 C10 1.508861
C3 C8 1.391437
C3 C4 1.387453
C4 C5 1.388732
C4 H16 1.080981
C5 H17 1.081944
C5 C6 1.384860
C6 C7 1.388486
C6 H18 1.081962
C7 C8 1.383620
C7 H19 1.081816
C8 H20 1.082670
C10 C15 1.387410
C10 C11 1.391326
C11 H21 1.082785
C11 C12 1.383730
C12 H22 1.081863
C12 C13 1.388437
C13 C14 1.384484
C13 H23 1.081973
C14 H24 1.081944
C14 C15 1.388682
C15 H25 1.080835

Total SCF energy

Value Units
Total Energy -699.63613803 Eh
Nuclear Repulsion 947.25464042 Eh
Electronic Energy -1646.89077845 Eh
One Electron Energy -2835.39955362 Eh
Two Electron Energy 1188.50877517 Eh
Potential Energy -1394.29916277 Eh
Kinetic Energy 694.66302474 Eh
Virial Ratio 2.00715903

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.44891 -0.41123 0.03768
y 11.18638 -10.19950 0.98688
z -1.24512 1.13855 -0.10658
μ [Debye] 2.52485

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -699.63613803 Eh
Dispersion correction -0.01685974 Eh
Final Single Point Energy -699.60877662 Eh
Nuclear Repulsion 947.25464042 Eh
Zero point vibrational energy 0.20015005 Eh
Total enthalpy -699.39618213 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01495386 Eh
Rotational entropy 0.01514797 Eh
Translational entropy 0.01988249 Eh
Final entropy 0.04998432 Eh
Final Gibbs free energy -699.44616645 Eh

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