GENERAL INFO

Title: Si_11_P_1_11_F_1_P_1_11_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488279
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F4Si
Calculation type: Geometry optimization
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 -956.68863990 Eh
Nuclear Repulsion 795.51028793 Eh
Electronic Energy -1752.19892783 Eh
One Electron Energy -2885.09968951 Eh
Two Electron Energy 1132.90076168 Eh
Potential Energy -1908.48247701 Eh
Kinetic Energy 951.79383711 Eh
Virial Ratio 2.00514271

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -21.89044 19.95592 -1.93452
y 0.89776 -0.69059 0.20716
z -0.67824 0.38911 -0.28913
μ [Debye] 4.99959

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -956.6886399 Eh
Dispersion correction -0.00983429 Eh
Final Single Point Energy -956.66401358 Eh
Nuclear Repulsion 795.51028793 Eh

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