GENERAL INFO

Title: Si_9_P_1_9_F_P_1_9_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488747
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH3F3Si
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
F1 Si2 1.598623
Si2 F4 1.599059
Si2 F3 1.598151
Si2 C5 1.841361
C5 H6 1.089485
C5 H8 1.089670
C5 H7 1.090040

Total SCF energy

Value Units
Total Energy -628.15641715 Eh
Nuclear Repulsion 260.94710537 Eh
Electronic Energy -889.10352252 Eh
One Electron Energy -1391.96892240 Eh
Two Electron Energy 502.86539988 Eh
Potential Energy -1253.40858942 Eh
Kinetic Energy 625.25217227 Eh
Virial Ratio 2.00464492

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.91613 7.00634 -0.90979
y 0.12530 -0.11253 0.01277
z 0.26914 -0.24883 0.02030
μ [Debye] 2.31330

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -628.15641715 Eh
Dispersion correction -0.00243799 Eh
Final Single Point Energy -628.14406304 Eh
Nuclear Repulsion 260.94710537 Eh
Zero point vibrational energy 0.04763198 Eh
Total enthalpy -628.08942634 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00539074 Eh
Rotational entropy 0.01246974 Eh
Translational entropy 0.01887287 Eh
Final entropy 0.03673335 Eh
Final Gibbs free energy -628.12615969 Eh

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