GENERAL INFO

Title: TMSF_DCM_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330889
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C3H9FSi
Calculation type: Single point
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 1.096277
C1 H7 1.095780
C1 H6 1.095791
C1 Si2 1.864390
Si2 F4 1.636448
Si2 C3 1.864505
Si2 C5 1.864380
C3 H9 1.096297
C3 H11 1.095790
C3 H10 1.095775
C5 H14 1.095777
C5 H13 1.096260
C5 H12 1.095756

Solvation input

CPCM Dielectric -0.00520394Eh

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 -509.12922988 Eh
Nuclear Repulsion 249.95716870 Eh
Electronic Energy -759.08639858 Eh
One Electron Energy -1197.92978015 Eh
Two Electron Energy 438.84338157 Eh
Potential Energy -1016.28091354 Eh
Kinetic Energy 507.15168367 Eh
Virial Ratio 2.00389932

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 -6.50749 0.95208
μ [Debye] 2.42489

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -509.12922988 Eh
Final Single Point Energy -509.12522039
CPCM Dielectric -0.00520394 Eh
Nuclear Repulsion 249.9571687 Eh

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