GENERAL INFO

Title: Si_5_R_1_5_R_1_5_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488706
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8Si
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
C1 Si2 1.812230
C1 H10 1.100771
C1 H11 1.098298
C1 H9 1.097094
Si2 C3 1.734568
C3 C4 1.431405
C3 C8 1.431603
C4 C5 1.370237
C4 H12 1.083439
C5 C6 1.401187
C5 H13 1.081945
C6 H14 1.083366
C6 C7 1.401010
C7 H15 1.081941
C7 C8 1.370246
C8 H16 1.083466

Total SCF energy

Value Units
Total Energy -559.28851002 Eh
Nuclear Repulsion 374.70478302 Eh
Electronic Energy -933.99329304 Eh
One Electron Energy -1484.23444353 Eh
Two Electron Energy 550.24115049 Eh
Potential Energy -1115.80955204 Eh
Kinetic Energy 556.52104202 Eh
Virial Ratio 2.00497280

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.40134 -0.63262 -3.03396
y 0.44162 0.04563 0.48725
z 0.07129 -0.05759 0.01370
μ [Debye] 7.81062

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -559.28851002 Eh
Dispersion correction -0.00885829 Eh
Final Single Point Energy -559.28221545 Eh
Nuclear Repulsion 374.70478302 Eh

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