GENERAL INFO

Title: Si_7_P_1_7_O_P_1_7_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488726
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: HFOSi
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 F2 1.593447
Si1 H4 1.471159
Si1 O3 1.510117

Total SCF energy

Value Units
Total Energy -464.50527786 Eh
Nuclear Repulsion 103.40147157 Eh
Electronic Energy -567.90674943 Eh
One Electron Energy -850.36783873 Eh
Two Electron Energy 282.46108930 Eh
Potential Energy -927.36390514 Eh
Kinetic Energy 462.85862728 Eh
Virial Ratio 2.00355757

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.96769 2.22147 0.25377
y 1.12617 0.09134 1.21751
z 0.00139 -0.00421 -0.00282
μ [Debye] 3.16117

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -464.50527786 Eh
Dispersion correction -0.00087465 Eh
Final Single Point Energy -464.50063319 Eh
Nuclear Repulsion 103.40147157 Eh
Zero point vibrational energy 0.01482448 Eh
Total enthalpy -464.48141626 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00087082 Eh
Rotational entropy 0.01068102 Eh
Translational entropy 0.01824119 Eh
Final entropy 0.02979303 Eh
Final Gibbs free energy -464.51120929 Eh

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