GENERAL INFO

Title: Si_10_R_1_10_R_1_10_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488276
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H5FSi
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 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 -619.09185377 Eh
Nuclear Repulsion 378.81894114 Eh
Electronic Energy -997.91079491 Eh
One Electron Energy -1576.41520126 Eh
Two Electron Energy 578.50440635 Eh
Potential Energy -1235.18126724 Eh
Kinetic Energy 616.08941347 Eh
Virial Ratio 2.00487338

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -11.02002 11.55537 0.53534
y 1.83512 -1.96341 -0.12829
z 4.33889 -4.55498 -0.21608
μ [Debye] 1.50320

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -619.09185377 Eh
Dispersion correction -0.00752703 Eh
Final Single Point Energy -619.08463351 Eh
Nuclear Repulsion 378.81894114 Eh

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