GENERAL INFO

Title: C_11_P_1_11_F_1_P_1_11_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486802
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H5F4
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 1.284141
C2 C7 1.376548
C2 C3 1.542257
C3 F6 1.309230
C3 F5 1.322962
C3 F4 1.322909
C7 C12 1.428771
C7 C8 1.429843
C8 C9 1.367591
C8 H13 1.081194
C9 H14 1.080648
C9 C10 1.399302
C10 C11 1.397450
C10 H15 1.082821
C11 C12 1.368834
C11 H16 1.080484
C12 H17 1.079883

Total SCF energy

Value Units
Total Energy -705.50960525 Eh
Nuclear Repulsion 718.36175582 Eh
Electronic Energy -1423.87136106 Eh
One Electron Energy -2381.14212929 Eh
Two Electron Energy 957.27076822 Eh
Potential Energy -1406.55434644 Eh
Kinetic Energy 701.04474120 Eh
Virial Ratio 2.00636887

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -18.75280 16.13001 -2.62278
y 1.95632 -1.45297 0.50334
z 2.18389 -2.09349 0.09040
μ [Debye] 6.79213

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.50960525 Eh
Dispersion correction -0.00970248 Eh
Final Single Point Energy -705.47578115 Eh
Nuclear Repulsion 718.36175582 Eh
Zero point vibrational energy 0.11857279 Eh
Total enthalpy -705.34659948 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01164913 Eh
Rotational entropy 0.01453812 Eh
Translational entropy 0.01968086 Eh
Final entropy 0.04586811 Eh
Final Gibbs free energy -705.39246759 Eh

Report data Creative Commons License
This HTML file Creative Commons License