GENERAL INFO

Title: Me3SiF_gas_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305304
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C3H9FSi
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
C1 Si2 1.871819
C1 H7 1.091728
C1 H8 1.090795
C1 H6 1.090590
Si2 C5 1.871593
Si2 C3 1.871293
Si2 F4 1.629225
C3 H11 1.091538
C3 H9 1.090747
C3 H10 1.090711
C5 H14 1.091910
C5 H13 1.090721
C5 H12 1.090628

Total SCF energy

Value Units
Total Energy -508.38045834 Eh
Nuclear Repulsion 249.59448183 Eh
Electronic Energy -757.97494017 Eh
One Electron Energy -1196.72982956 Eh
Two Electron Energy 438.75488938 Eh
Potential Energy -1014.45760795 Eh
Kinetic Energy 506.07714961 Eh
Virial Ratio 2.00455130
Dispersion correction -0.005557523 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.39895 -1.27091 0.12804
y -0.50003 0.45567 -0.04436
z 7.58302 -6.89863 0.68439
μ [Debye] 1.77335

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -508.38045834 Eh
Final Single Point Energy -508.3735007
Nuclear Repulsion 249.59448183 Eh
Dispersion correction -0.005557523 Eh

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