GENERAL INFO

Title: C_34_P_1_34_F_1_P_1_34_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487102
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H8FO
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 1.301836
C2 C11 1.396296
C2 C3 1.395964
C3 C8 1.414836
C3 C4 1.411397
C4 C5 1.389900
C4 O9 1.332924
C5 C6 1.374921
C5 H16 1.081380
C6 H17 1.081558
C6 C7 1.408289
C7 H18 1.080411
C7 C8 1.365002
C8 H19 1.080886
O9 C10 1.332985
C10 C15 1.390034
C10 C11 1.411472
C11 C12 1.414974
C12 C13 1.365180
C12 H20 1.080868
C13 C14 1.408234
C13 H21 1.080458
C14 H22 1.081582
C14 C15 1.374941
C15 H23 1.081363

Total SCF energy

Value Units
Total Energy -673.59381656 Eh
Nuclear Repulsion 919.39470211 Eh
Electronic Energy -1592.98851868 Eh
One Electron Energy -2723.56483567 Eh
Two Electron Energy 1130.57631699 Eh
Potential Energy -1342.40736421 Eh
Kinetic Energy 668.81354765 Eh
Virial Ratio 2.00714739

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.15029 0.13901 -0.01129
y 3.85264 -3.57231 0.28033
z -2.42207 2.25110 -0.17098
μ [Debye] 0.83510

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -673.59381656 Eh
Dispersion correction -0.01608407 Eh
Final Single Point Energy -673.57343683 Eh
Nuclear Repulsion 919.39470211 Eh
Zero point vibrational energy 0.18062392 Eh
Total enthalpy -673.38192748 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01146543 Eh
Rotational entropy 0.01500491 Eh
Translational entropy 0.01984728 Eh
Final entropy 0.04631761 Eh
Final Gibbs free energy -673.42824509 Eh

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