GENERAL INFO

Title: TMSF_DCM_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330892
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C3H9FSi
Calculation type: Geometry optimization
Method: DFT ( r2scan-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 H8 1.096278
C1 H7 1.095780
C1 H6 1.095791
C1 Si2 1.864390
Si2 F4 1.636448
Si2 C3 1.864504
Si2 C5 1.864380
C3 H9 1.096298
C3 H11 1.095790
C3 H10 1.095774
C5 H14 1.095776
C5 H13 1.096261
C5 H12 1.095755

Solvation input

CPCM Dielectric -0.00523057Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
C 2.0400
Si 2.5200
F 1.7640
H 1.3200

Total SCF energy

Value Units
Total Energy -509.12920480 Eh
Nuclear Repulsion 249.94034876 Eh
Electronic Energy -759.06955356 Eh
One Electron Energy -1197.90186150 Eh
Two Electron Energy 438.83230794 Eh
Potential Energy -1016.27424701 Eh
Kinetic Energy 507.14504221 Eh
Virial Ratio 2.00391242

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.46973 -0.40923 0.06050
y 0.02883 -0.02471 0.00412
z 7.45956 -6.50748 0.95208
μ [Debye] 2.42489

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -509.1292048 Eh
Final Single Point Energy -509.12522039
CPCM Dielectric -0.00523057 Eh
Nuclear Repulsion 249.94034876 Eh

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