GENERAL INFO

Title: Si_10_R_1_10_R_1_10_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488275
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H5FSi
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 2

Bond distances

Atom1 Atom2 Distance
F1 Si2 1.535087
Si2 C3 1.753531
C3 C4 1.425678
C3 C8 1.427435
C4 H9 1.083039
C4 C5 1.372804
C5 H10 1.083178
C5 C6 1.401391
C6 H11 1.083876
C6 C7 1.400999
C7 H12 1.083182
C7 C8 1.372741
C8 H13 1.083522

Total SCF energy

Value Units
Total Energy -619.09185710 Eh
Nuclear Repulsion 378.86431099 Eh
Electronic Energy -997.95616809 Eh
One Electron Energy -1576.50470211 Eh
Two Electron Energy 578.54853402 Eh
Potential Energy -1235.18446809 Eh
Kinetic Energy 616.09261099 Eh
Virial Ratio 2.00486817

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -11.02002 11.55465 0.53463
y 1.83512 -1.96329 -0.12817
z 4.33889 -4.55470 -0.21580
μ [Debye] 1.50122

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -619.0918571 Eh
Dispersion correction -0.00752703 Eh
Final Single Point Energy -619.08463349 Eh
Nuclear Repulsion 378.86431099 Eh
Zero point vibrational energy 0.09451993 Eh
Total enthalpy -618.98160723 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0082127 Eh
Rotational entropy 0.01363351 Eh
Translational entropy 0.01917807 Eh
Final entropy 0.04102429 Eh
Final Gibbs free energy -619.02263151 Eh

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