GENERAL INFO

Title: Si_11_P_1_11_F_1_P_1_11_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488278
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F4Si
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 Si2 1.570938
Si2 C7 1.768234
Si2 C3 1.926872
C3 F5 1.321891
C3 F4 1.326882
C3 F6 1.324098
C7 C8 1.413144
C7 C12 1.411395
C8 H13 1.082620
C8 C9 1.376950
C9 C10 1.392578
C9 H14 1.080881
C10 C11 1.392473
C10 H15 1.081977
C11 H16 1.080778
C11 C12 1.377859
C12 H17 1.081798

Total SCF energy

Value Units
Total Energy -956.68865161 Eh
Nuclear Repulsion 795.59670464 Eh
Electronic Energy -1752.28535625 Eh
One Electron Energy -2885.27314277 Eh
Two Electron Energy 1132.98778651 Eh
Potential Energy -1908.48566008 Eh
Kinetic Energy 951.79700848 Eh
Virial Ratio 2.00513938

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -21.89044 19.95703 -1.93341
y 0.89776 -0.69089 0.20686
z -0.67824 0.38934 -0.28890
μ [Debye] 4.99665

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -956.68865161 Eh
Dispersion correction -0.00983429 Eh
Final Single Point Energy -956.66401348 Eh
Nuclear Repulsion 795.59670464 Eh
Zero point vibrational energy 0.11253105 Eh
Total enthalpy -956.53943003 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01494163 Eh
Rotational entropy 0.01487014 Eh
Translational entropy 0.0198039 Eh
Final entropy 0.04961567 Eh
Final Gibbs free energy -956.5890457 Eh

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