GENERAL INFO

Title: HLTopt_p3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113892
Program: Orca 6.1.x - STABLE
Author: García-Padilla, Eduardo
Formula: P3
Calculation type: Geometry optimization Minimum Restricted
Method: DFT ( tpssh )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance

Solvation input

CPCM Dielectric -0.08850783284623Eh

Parameters:
Epsilon 7.4257
Refrac 1.4050
Epsilon function type CPCM

Radii (Å):
P 2.1200

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -1023.92512475063143 Eh
Nuclear Repulsion 170.90155497957898 Eh
Electronic Energy -1194.74055290114029 Eh
One Electron Energy -1745.32905439081901 Eh
Two Electron Energy 550.58850148967883 Eh
Potential Energy -2045.66603647273519 Eh
Kinetic Energy 1021.74091172210376 Eh
Virial Ratio 2.00213773668400

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000000 0.001420003 0.001420003
y 0.000000000 0.000628340 0.000628340
z -0.000000000 -0.000000001 -0.000000001
μ [Debye] 0.003946930

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1023.92512475 Eh
Dispersion correction -0.00543767 Eh
Final Single Point Energy -1023.9305673 Eh
CPCM Dielectric -0.08850783 Eh
Nuclear Repulsion 170.90155498 Eh
Zero point vibrational energy 0.00381353 Eh
Total enthalpy -1023.92240558 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00078656 Eh
Rotational entropy 0.01115429 Eh
Translational entropy 0.01876727 Eh
Final entropy 0.03070812 Eh
Final Gibbs free energy -1023.9531137 Eh

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