GENERAL INFO

Title: Si_39_P_1_39_F_P_1_39_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488641
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4F2P2Si
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
P1 H6 1.415368
P1 H7 1.414187
Si2 F4 1.609096
Si2 F3 1.608896
P5 H8 1.414571
P5 H9 1.415317

Total SCF energy

Value Units
Total Energy -1172.89246138 Eh
Nuclear Repulsion 373.78437011 Eh
Electronic Energy -1546.67683149 Eh
One Electron Energy -2371.31656161 Eh
Two Electron Energy 824.63973012 Eh
Potential Energy -2342.97132074 Eh
Kinetic Energy 1170.07885935 Eh
Virial Ratio 2.00240463

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.22267 -0.19313 0.02954
y 6.88780 -5.87486 1.01294
z 1.87770 -1.61415 0.26355
μ [Debye] 2.66147

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1172.89246138 Eh
Dispersion correction -0.00430111 Eh
Final Single Point Energy -1172.88679616 Eh
Nuclear Repulsion 373.78437011 Eh
Zero point vibrational energy 0.04397653 Eh
Total enthalpy -1172.83383591 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00928164 Eh
Rotational entropy 0.01345778 Eh
Translational entropy 0.01926511 Eh
Final entropy 0.04200453 Eh
Final Gibbs free energy -1172.87584044 Eh

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