GENERAL INFO

Title: Si_11_P_1_11_F_P_1_11_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488282
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F5Si
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 1.602407
Si2 C8 1.837214
Si2 F3 1.602918
Si2 C4 1.916680
C4 F6 1.341312
C4 F5 1.346027
C4 F7 1.337525
C8 C9 1.397502
C8 C13 1.396303
C9 C10 1.384881
C9 H14 1.082987
C10 C11 1.387533
C10 H15 1.081687
C11 H16 1.082103
C11 C12 1.386584
C12 H17 1.081754
C12 C13 1.385986
C13 H18 1.082529

Total SCF energy

Value Units
Total Energy -1056.74693125 Eh
Nuclear Repulsion 953.53847119 Eh
Electronic Energy -2010.28540243 Eh
One Electron Energy -3358.28948268 Eh
Two Electron Energy 1348.00408025 Eh
Potential Energy -2107.89549417 Eh
Kinetic Energy 1051.14856292 Eh
Virial Ratio 2.00532595

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.20263 -19.89384 1.30879
y 4.09757 -3.79862 0.29895
z 1.72355 -1.56032 0.16323
μ [Debye] 3.43748

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1056.74693125 Eh
Dispersion correction -0.0105661 Eh
Final Single Point Energy -1056.71825765 Eh
Nuclear Repulsion 953.53847119 Eh

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