GENERAL INFO

Title: Si_12_P_1_12_F_1_P_1_12_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488290
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4FN2Si
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 1

Bond distances

Atom1 Atom2 Distance
N1 Si2 1.639519
N1 H5 1.011899
N1 H6 1.010777
Si2 N4 1.639055
Si2 F3 1.563019
N4 H8 1.012062
N4 H7 1.010553

Total SCF energy

Value Units
Total Energy -500.30570550 Eh
Nuclear Repulsion 177.68221005 Eh
Electronic Energy -677.98791555 Eh
One Electron Energy -1035.07780371 Eh
Two Electron Energy 357.08988817 Eh
Potential Energy -998.48123569 Eh
Kinetic Energy 498.17553018 Eh
Virial Ratio 2.00427595

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.21497 -0.16028 0.05468
y -5.33006 3.89524 -1.43482
z 0.43272 -0.31079 0.12193
μ [Debye] 3.66280

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -500.3057055 Eh
Dispersion correction -0.00265192 Eh
Final Single Point Energy -500.29926439 Eh
Nuclear Repulsion 177.68221005 Eh
Zero point vibrational energy 0.05835176 Eh
Total enthalpy -500.23454888 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00397263 Eh
Rotational entropy 0.0118906 Eh
Translational entropy 0.01853972 Eh
Final entropy 0.03440296 Eh
Final Gibbs free energy -500.26895184 Eh

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