GENERAL INFO

Title: C_6_P_1_6_F_1_P_1_6_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487234
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H10F
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 1.302928
C2 C3 1.415708
C2 C9 1.416319
C3 C4 1.411046
C3 C8 1.411792
C4 C5 1.376455
C4 H15 1.081164
C5 C6 1.391873
C5 H16 1.080669
C6 C7 1.393065
C6 H17 1.081947
C7 C8 1.375593
C7 H18 1.080687
C8 H19 1.081153
C9 C14 1.411611
C9 C10 1.410675
C10 C11 1.376586
C10 H20 1.081229
C11 C12 1.391798
C11 H21 1.080710
C12 H22 1.081895
C12 C13 1.392985
C13 H23 1.080692
C13 C14 1.375835
C14 H24 1.081260

Total SCF energy

Value Units
Total Energy -599.69123857 Eh
Nuclear Repulsion 795.33821837 Eh
Electronic Energy -1395.02945694 Eh
One Electron Energy -2375.94374826 Eh
Two Electron Energy 980.91429132 Eh
Potential Energy -1194.97341782 Eh
Kinetic Energy 595.28217925 Eh
Virial Ratio 2.00740667

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.87352 0.78395 -0.08957
y 1.41738 -1.29391 0.12348
z 6.72656 -6.14013 0.58643
μ [Debye] 1.54020

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -599.69123857 Eh
Dispersion correction -0.01613394 Eh
Final Single Point Energy -599.67165248 Eh
Nuclear Repulsion 795.33821837 Eh
Zero point vibrational energy 0.19754333 Eh
Total enthalpy -599.46269318 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01280562 Eh
Rotational entropy 0.01498668 Eh
Translational entropy 0.0197442 Eh
Final entropy 0.0475365 Eh
Final Gibbs free energy -599.51022968 Eh

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