GENERAL INFO

Title: Si_2_P_1_2_F_P_1_2_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488521
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4F2Si
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
Si1 H5 1.479228
Si1 F3 1.609486
Si1 F2 1.609272
Si1 C4 1.853364
C4 H6 1.090247
C4 H8 1.090839
C4 H7 1.090313

Total SCF energy

Value Units
Total Energy -529.01949529 Eh
Nuclear Repulsion 181.33312003 Eh
Electronic Energy -710.35261532 Eh
One Electron Energy -1094.60927198 Eh
Two Electron Energy 384.25665666 Eh
Potential Energy -1055.81730451 Eh
Kinetic Energy 526.79780922 Eh
Virial Ratio 2.00421734

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.77629 6.10164 -0.67465
y -1.44574 1.24646 -0.19927
z -2.64240 2.24904 -0.39336
μ [Debye] 2.04862

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -529.01949529 Eh
Dispersion correction -0.00234307 Eh
Final Single Point Energy -529.0100181 Eh
Nuclear Repulsion 181.33312003 Eh
Zero point vibrational energy 0.05312189 Eh
Total enthalpy -528.95065212 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00407207 Eh
Rotational entropy 0.01197812 Eh
Translational entropy 0.01859234 Eh
Final entropy 0.03464253 Eh
Final Gibbs free energy -528.98529465 Eh

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