GENERAL INFO

Title: Si_33_P_1_33_F_1_P_1_33_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488567
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8FSi
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 1.569822
Si2 C10 1.782788
Si2 C3 1.779270
C3 C4 1.416009
C3 C8 1.389763
C4 C5 1.380384
C4 C9 1.492774
C5 H15 1.081456
C5 C6 1.394519
C6 C7 1.388126
C6 H16 1.081631
C7 C8 1.385430
C7 H17 1.080583
C8 H18 1.081751
C9 C14 1.380672
C9 C10 1.417399
C10 C11 1.390367
C11 C12 1.386124
C11 H19 1.081705
C12 H20 1.080733
C12 C13 1.388045
C13 H21 1.081747
C13 C14 1.394090
C14 H22 1.081312

Total SCF energy

Value Units
Total Energy -849.66577267 Eh
Nuclear Repulsion 894.50977155 Eh
Electronic Energy -1744.17554421 Eh
One Electron Energy -2922.23041313 Eh
Two Electron Energy 1178.05486891 Eh
Potential Energy -1694.49650322 Eh
Kinetic Energy 844.83073055 Eh
Virial Ratio 2.00572309

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.85356 1.80781 -0.04575
y -9.85331 9.69879 -0.15452
z 5.54474 -5.42846 0.11628
μ [Debye] 0.50511

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -849.66577267 Eh
Dispersion correction -0.01581664 Eh
Final Single Point Energy -849.65509981 Eh
Nuclear Repulsion 894.50977155 Eh

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