GENERAL INFO

Title: NICS1_cop3p5_TPSShD4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113907
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 -0.05292729866320Eh

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 -4114.32771747786865 Eh
Nuclear Repulsion 1818.74054465167706 Eh
Electronic Energy -5933.02005432876649 Eh
One Electron Energy -9348.98186871353209 Eh
Two Electron Energy 3415.96181438476606 Eh
Potential Energy -8222.41945229904195 Eh
Kinetic Energy 4108.09173482117330 Eh
Virial Ratio 2.00151797551253

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.001048459 0.000431727 -0.000616732
y 0.005921846 0.001391951 0.007313796
z -0.465945183 -0.083798209 -0.549743392
μ [Debye] 1.397461189

Frontier orbitals

All Homo/Lumo range:

NMR Shielding Tensors

Atom Paramagnetic (ppm) Diamagnetic (ppm) Spin-orbit () Total (ppm)
P(0) 970.068 -925.988 44.080
P(1) 969.651 -921.646 48.004
P(2) 970.129 -925.912 44.218
P(3) 969.713 -923.695 46.017
P(4) 969.842 -925.056 44.786
P(5) 971.274 -423.349 547.925
P(6) 971.271 -428.360 542.911
P(7) 971.278 -425.305 545.973
Co(8) 2169.830 -2982.550 -812.720
H(9) 10.273 12.960 23.233

Final results

Total Energy -4114.32771748 Eh
Dispersion correction -0.04843535 Eh
Final Single Point Energy -4114.37615283 Eh
CPCM Dielectric -0.0529273 Eh
Nuclear Repulsion 1818.74054465 Eh

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