GENERAL INFO

Title: Si_9_P_1_9_F_1_P_1_9_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488744
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH3F2Si
Calculation type: Single point
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
F1 Si2 1.555384
Si2 C4 1.811166
Si2 F3 1.555743
C4 H6 1.095052
C4 H7 1.090309
C4 H5 1.092588

Total SCF energy

Value Units
Total Energy -528.07304503 Eh
Nuclear Repulsion 173.12690896 Eh
Electronic Energy -701.19995399 Eh
One Electron Energy -1066.06972620 Eh
Two Electron Energy 364.86977221 Eh
Potential Energy -1053.90951540 Eh
Kinetic Energy 525.83647038 Eh
Virial Ratio 2.00425337

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.75228 6.26383 -1.48844
y -0.01324 0.01684 0.00360
z -0.17860 0.14414 -0.03446
μ [Debye] 3.78435

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -528.07304503 Eh
Dispersion correction -0.00205569 Eh
Final Single Point Energy -528.06697599 Eh
Nuclear Repulsion 173.12690896 Eh
Zero point vibrational energy 0.04376158 Eh
Total enthalpy -528.01777241 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00262583 Eh
Rotational entropy 0.01194208 Eh
Translational entropy 0.01857485 Eh
Final entropy 0.03314276 Eh
Final Gibbs free energy -528.05091517 Eh

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