GENERAL INFO

Title: NICS2-5_cop3p5_TPSShD4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113922
Program: Orca 6.1.x - STABLE
Author: García-Padilla, Eduardo
Formula: HCoP8
Calculation type: Single point
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 Co9 2.333555
P1 P2 2.125870
P2 Co9 2.300065
P2 P3 2.127502
P3 Co9 2.340391
P3 P4 2.129880
P4 Co9 2.308485
P4 P5 2.124037
P5 Co9 2.317868
P6 Co9 2.258900
P7 Co9 2.264510
P8 Co9 2.261072

Solvation input

CPCM Dielectric -0.05296456835262Eh

Parameters:
Epsilon 7.4257
Refrac 1.4050
Epsilon function type CPCM

Radii (Å):
P 2.1200
Co 1.9200
H 1.2000

Total SCF energy

Value Units
Total Energy -4114.32777139752216 Eh
Nuclear Repulsion 1818.74054465167706 Eh
Electronic Energy -5933.02006781774980 Eh
One Electron Energy -9348.97328029159871 Eh
Two Electron Energy 3415.95321247384845 Eh
Potential Energy -8222.41868237985727 Eh
Kinetic Energy 4108.09091098233512 Eh
Virial Ratio 2.00151818948274

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.001048459 0.000263902 -0.000784557
y 0.005921846 0.001319624 0.007241469
z -0.465945183 -0.081858758 -0.547803941
μ [Debye] 1.392530042

Frontier orbitals

All Homo/Lumo range:

NMR Shielding Tensors

Atom Paramagnetic (ppm) Diamagnetic (ppm) Spin-orbit () Total (ppm)
P(0) 970.062 -925.967 44.095
P(1) 969.646 -921.617 48.029
P(2) 970.123 -925.888 44.235
P(3) 969.707 -923.667 46.040
P(4) 969.836 -925.034 44.801
P(5) 971.311 -423.423 547.887
P(6) 971.309 -428.434 542.875
P(7) 971.316 -425.368 545.949
Co(8) 2169.745 -2983.416 -813.671
H(9) -0.807 2.985 2.178

Final results

Total Energy -4114.3277714 Eh
Dispersion correction -0.04843535 Eh
Final Single Point Energy -4114.37620675 Eh
CPCM Dielectric -0.05296457 Eh
Nuclear Repulsion 1818.74054465 Eh

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