GENERAL INFO

Title: TMSF_ex34_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292060
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 1.868927
C1 H8 1.091891
C1 H6 1.091122
C1 H7 1.090909
Si2 C4 1.869809
Si2 C3 1.869554
Si2 F5 1.640875
C3 H11 1.092030
C3 H10 1.091078
C3 H9 1.091057
C4 H13 1.092130
C4 H14 1.091185
C4 H12 1.090906

Solvation input

CPCM Dielectric -0.00484938Eh

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 -508.38483979 Eh
Nuclear Repulsion 249.38551280 Eh
Electronic Energy -757.77035259 Eh
One Electron Energy -1196.42663478 Eh
Two Electron Energy 438.65628219 Eh
Potential Energy -1014.45200460 Eh
Kinetic Energy 506.06716481 Eh
Virial Ratio 2.00457978
Dispersion correction -0.005559428 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.75938 1.55823 -0.20116
y 0.57299 -0.50490 0.06808
z 7.46912 -6.59821 0.87090
μ [Debye] 2.27853

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -508.38483979 Eh
Final Single Point Energy -508.37779797
CPCM Dielectric -0.00484938 Eh
Nuclear Repulsion 249.3855128 Eh
Zero point vibrational energy 0.11053396 Eh
Dispersion correction -0.005559428 Eh
Total enthalpy -508.25781912 Eh
Final Gibbs free energy -508.29911943 Eh

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