GENERAL INFO

Title: NICS2_cop3p5_TPSShD4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113917
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 -0.05295423690639Eh

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 -4114.32775984138334 Eh
Nuclear Repulsion 1818.74054465167706 Eh
Electronic Energy -5933.02006632832672 Eh
One Electron Energy -9348.97469275866388 Eh
Two Electron Energy 3415.95462643033716 Eh
Potential Energy -8222.41873108168147 Eh
Kinetic Energy 4108.09097124029722 Eh
Virial Ratio 2.00151817197933

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.001048459 0.000259213 -0.000789246
y 0.005921846 0.001349547 0.007271393
z -0.465945183 -0.079867218 -0.545812400
μ [Debye] 1.387469425

Frontier orbitals

All Homo/Lumo range:

NMR Shielding Tensors

Atom Paramagnetic (ppm) Diamagnetic (ppm) Spin-orbit () Total (ppm)
P(0) 970.061 -925.965 44.096
P(1) 969.645 -921.615 48.029
P(2) 970.123 -925.887 44.236
P(3) 969.707 -923.666 46.041
P(4) 969.835 -925.032 44.803
P(5) 971.309 -423.469 547.840
P(6) 971.308 -428.477 542.831
P(7) 971.315 -425.411 545.904
Co(8) 2169.754 -2983.170 -813.417
H(9) -0.761 4.921 4.160

Final results

Total Energy -4114.32775984 Eh
Dispersion correction -0.04843535 Eh
Final Single Point Energy -4114.3761952 Eh
CPCM Dielectric -0.05295424 Eh
Nuclear Repulsion 1818.74054465 Eh

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