GENERAL INFO

Title: Si_33_P_1_33_F_P_1_33_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488570
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8F2Si
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 0

Bond distances

Atom1 Atom2 Distance
F1 Si2 1.605542
Si2 C11 1.847649
Si2 F3 1.606839
Si2 C4 1.847579
C4 C9 1.385956
C4 C5 1.405368
C5 C6 1.388403
C5 C10 1.485142
C6 H16 1.082349
C6 C7 1.387711
C7 C8 1.387247
C7 H17 1.082211
C8 C9 1.388729
C8 H18 1.081698
C9 H19 1.082770
C10 C11 1.405281
C10 C15 1.388515
C11 C12 1.385884
C12 C13 1.388833
C12 H20 1.082708
C13 H21 1.081737
C13 C14 1.387249
C14 C15 1.387513
C14 H22 1.082243
C15 H23 1.082300

Total SCF energy

Value Units
Total Energy -949.69234525 Eh
Nuclear Repulsion 1042.20817037 Eh
Electronic Energy -1991.90051562 Eh
One Electron Energy -3374.25068315 Eh
Two Electron Energy 1382.35016754 Eh
Potential Energy -1893.84339418 Eh
Kinetic Energy 944.15104893 Eh
Virial Ratio 2.00586908

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.75143 1.62441 -0.12703
y -14.40227 13.32751 -1.07476
z -3.16807 2.89922 -0.26885
μ [Debye] 2.83445

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -949.69234525 Eh
Dispersion correction -0.01676872 Eh
Final Single Point Energy -949.67836109 Eh
Nuclear Repulsion 1042.20817037 Eh

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