GENERAL INFO

Title: C_33_P_1_33_F_P_1_33_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487093
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H8F2
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 1.356887
C2 C11 1.505398
C2 C4 1.506026
C2 F3 1.357526
C4 C9 1.376974
C4 C5 1.393589
C5 C6 1.382862
C5 C10 1.469453
C6 C7 1.390699
C6 H16 1.082408
C7 C8 1.388437
C7 H17 1.081999
C8 C9 1.392188
C8 H18 1.081631
C9 H19 1.082168
C10 C15 1.382863
C10 C11 1.393466
C11 C12 1.376883
C12 C13 1.392091
C12 H20 1.082169
C13 C14 1.388543
C13 H21 1.081626
C14 C15 1.390740
C14 H22 1.081938
C15 H23 1.082436

Total SCF energy

Value Units
Total Energy -698.43810450 Eh
Nuclear Repulsion 940.59734990 Eh
Electronic Energy -1639.03545439 Eh
One Electron Energy -2820.60648086 Eh
Two Electron Energy 1181.57102646 Eh
Potential Energy -1392.03197324 Eh
Kinetic Energy 693.59386874 Eh
Virial Ratio 2.00698425

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.41300 0.37824 -0.03476
y 10.97813 -10.05496 0.92317
z -2.11017 1.92564 -0.18453
μ [Debye] 2.39457

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -698.4381045 Eh
Dispersion correction -0.01609787 Eh
Final Single Point Energy -698.41784013 Eh
Nuclear Repulsion 940.5973499 Eh
Zero point vibrational energy 0.17791462 Eh
Total enthalpy -698.22866927 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01228855 Eh
Rotational entropy 0.01501021 Eh
Translational entropy 0.01986844 Eh
Final entropy 0.0471672 Eh
Final Gibbs free energy -698.27583647 Eh

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