GENERAL INFO

Title: NICS3_cop3p5_PBE0D4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113926
Program: Orca 6.1.x - STABLE
Author: García-Padilla, Eduardo
Formula: HCoP8
Calculation type: Single point
Method: DFT ( pbe0 )

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 -0.05300167500018Eh

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 -4112.89062765755989 Eh
Nuclear Repulsion 1818.74054465167706 Eh
Electronic Energy -5931.58288949044436 Eh
One Electron Energy -9349.10833210392047 Eh
Two Electron Energy 3417.52544261347566 Eh
Potential Energy -8219.41959717088685 Eh
Kinetic Energy 4106.52896951332605 Eh
Virial Ratio 2.00154915701106

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.001048459 0.000158519 -0.000889940
y 0.005921846 0.001562300 0.007484146
z -0.465945183 -0.186397960 -0.652343143
μ [Debye] 1.658235158

Frontier orbitals

All Homo/Lumo range:

NMR Shielding Tensors

Atom Paramagnetic (ppm) Diamagnetic (ppm) Spin-orbit () Total (ppm)
P(0) 967.998 -939.910 28.088
P(1) 967.630 -954.358 13.272
P(2) 968.112 -936.320 31.792
P(3) 967.659 -951.333 16.326
P(4) 967.754 -947.350 20.404
P(5) 969.215 -404.035 565.180
P(6) 969.204 -412.367 556.838
P(7) 969.231 -407.353 561.878
Co(8) 2161.246 -3449.861 -1288.615
H(9) -0.129 1.483 1.354

Final results

Total Energy -4112.89062766 Eh
Dispersion correction -0.03471332 Eh
Final Single Point Energy -4112.92534097 Eh
CPCM Dielectric -0.05300168 Eh
Nuclear Repulsion 1818.74054465 Eh

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