GENERAL INFO

Title: Si_10_P_1_10_F_P_1_10_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488269
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H5F3Si
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 Si2 1.597813
Si2 C5 1.837106
Si2 F4 1.598515
Si2 F3 1.598349
C5 C6 1.396788
C5 C10 1.396223
C6 C7 1.385166
C6 H11 1.083176
C7 C8 1.387357
C7 H12 1.081800
C8 C9 1.386787
C8 H13 1.082263
C9 C10 1.386836
C9 H14 1.082029
C10 H15 1.082774

Total SCF energy

Value Units
Total Energy -819.46424940 Eh
Nuclear Repulsion 609.97449743 Eh
Electronic Energy -1429.43874682 Eh
One Electron Energy -2343.52313395 Eh
Two Electron Energy 914.08438713 Eh
Potential Energy -1634.51598906 Eh
Kinetic Energy 815.05173966 Eh
Virial Ratio 2.00541378

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.63550 -15.41705 1.21845
y -1.20449 1.13748 -0.06701
z 0.06717 -0.07101 -0.00384
μ [Debye] 3.10174

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.4642494 Eh
Dispersion correction -0.00850236 Eh
Final Single Point Energy -819.44710444 Eh
Nuclear Repulsion 609.97449743 Eh
Zero point vibrational energy 0.10349712 Eh
Total enthalpy -819.33369739 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01080592 Eh
Rotational entropy 0.01427708 Eh
Translational entropy 0.01955611 Eh
Final entropy 0.04463912 Eh
Final Gibbs free energy -819.37833651 Eh

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