GENERAL INFO

Title: TMSF_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292054
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C3H9FSi
Calculation type: Single point Minimum
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 1.869214
C1 H8 1.092018
C1 H7 1.091211
C1 H6 1.090879
Si2 C4 1.869536
Si2 C3 1.868892
Si2 F5 1.639569
C3 H9 1.091632
C3 H10 1.091195
C3 H11 1.091178
C4 H14 1.092075
C4 H12 1.091113
C4 H13 1.090995

Solvation input

CPCM Dielectric -0.00483660Eh

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 -508.38485059 Eh
Nuclear Repulsion 249.46074900 Eh
Electronic Energy -757.84559959 Eh
One Electron Energy -1196.57832992 Eh
Two Electron Energy 438.73273034 Eh
Potential Energy -1014.45597253 Eh
Kinetic Energy 506.07112194 Eh
Virial Ratio 2.00457194
Dispersion correction -0.005557568 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.63358 0.56128 -0.07231
y -1.28384 1.12922 -0.15463
z 7.52008 -6.64249 0.87759
μ [Debye] 2.27246

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -508.38485059 Eh
Final Single Point Energy -508.37778011
CPCM Dielectric -0.0048366 Eh
Nuclear Repulsion 249.460749 Eh
Zero point vibrational energy 0.11052689 Eh
Dispersion correction -0.005557568 Eh
Total enthalpy -508.25779714 Eh
Final Gibbs free energy -508.29912993 Eh

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