GENERAL INFO

Title: Si_12_P_1_12_F_P_1_12_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488293
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4F2N2Si
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
N1 H7 1.004494
N1 H6 1.004971
N1 Si2 1.695790
Si2 F3 1.609878
Si2 N5 1.696290
Si2 F4 1.609894
N5 H8 1.004733
N5 H9 1.004992

Total SCF energy

Value Units
Total Energy -600.33234654 Eh
Nuclear Repulsion 263.95790870 Eh
Electronic Energy -864.29025524 Eh
One Electron Energy -1357.69558591 Eh
Two Electron Energy 493.40533067 Eh
Potential Energy -1197.88046632 Eh
Kinetic Energy 597.54811978 Eh
Virial Ratio 2.00465942

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.50552 -2.09480 0.41071
y -5.97192 4.99986 -0.97206
z -0.61966 0.51396 -0.10570
μ [Debye] 2.69570

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -600.33234654 Eh
Dispersion correction -0.00307397 Eh
Final Single Point Energy -600.32047982 Eh
Nuclear Repulsion 263.9579087 Eh
Zero point vibrational energy 0.06089575 Eh
Total enthalpy -600.25197979 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00600797 Eh
Rotational entropy 0.01244849 Eh
Translational entropy 0.01884448 Eh
Final entropy 0.03730093 Eh
Final Gibbs free energy -600.28928073 Eh

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