GENERAL INFO

Title: HLTopt_p3p5co
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113893
Program: Orca 6.1.x - STABLE
Author: García-Padilla, Eduardo
Formula: CoP8
Calculation type: Geometry optimization Minimum
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
P1 P2 2.125869
P1 Co9 2.333554
P2 P3 2.127502
P2 Co9 2.300065
P3 P4 2.129880
P3 Co9 2.340391
P4 Co9 2.308486
P4 P5 2.124037
P5 Co9 2.317867
P6 Co9 2.258899
P7 Co9 2.264509
P8 Co9 2.261072

Solvation input

CPCM Dielectric -0.05298138698356Eh

Parameters:
Epsilon 7.4257
Refrac 1.4050
Epsilon function type CPCM

Radii (Å):
P 2.1200
Co 1.9200

Total SCF energy

Value Units
Total Energy -4114.21926628800611 Eh
Nuclear Repulsion 1818.73059812618453 Eh
Electronic Energy -5932.90159975773531 Eh
One Electron Energy -9348.71494551609794 Eh
Two Electron Energy 3415.81334575836217 Eh
Potential Energy -8220.53991961072279 Eh
Kinetic Energy 4106.32065332271668 Eh
Virial Ratio 2.00192352561627

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.006050077 -0.000996594 -0.007046671
y -0.032857993 -0.007040826 -0.039898819
z 0.464784713 0.079824192 0.544608905
μ [Debye] 1.388111309

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4114.21926629 Eh
Dispersion correction -0.04843535 Eh
Final Single Point Energy -4114.26770756 Eh
CPCM Dielectric -0.05298139 Eh
Nuclear Repulsion 1818.73059813 Eh
Zero point vibrational energy 0.01559714 Eh
Total enthalpy -4114.23939146 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0160421 Eh
Rotational entropy 0.01506716 Eh
Translational entropy 0.02045856 Eh
Final entropy 0.05156782 Eh
Final Gibbs free energy -4114.29095928 Eh

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