GENERAL INFO

Title: NICS1-5_cop3p5_B3LYPD4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113910
Program: Orca 6.1.x - STABLE
Author: García-Padilla, Eduardo
Formula: HCoP8
Calculation type: Single point
Method: DFT ( b3lyp )

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 -0.05188660666915Eh

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 -4113.71431918180224 Eh
Nuclear Repulsion 1818.74054465167706 Eh
Electronic Energy -5932.40769497548445 Eh
One Electron Energy -9349.46000741009266 Eh
Two Electron Energy 3417.05231243460821 Eh
Potential Energy -8220.81009242617620 Eh
Kinetic Energy 4107.09577324437396 Eh
Virial Ratio 2.00161149052831

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.001048459 0.000239715 -0.000808744
y 0.005921846 0.001655581 0.007577426
z -0.465945183 -0.112956446 -0.578901629
μ [Debye] 1.471578484

Frontier orbitals

All Homo/Lumo range:

NMR Shielding Tensors

Atom Paramagnetic (ppm) Diamagnetic (ppm) Spin-orbit () Total (ppm)
P(0) 969.978 -979.949 -9.971
P(1) 969.486 -987.604 -18.118
P(2) 970.169 -977.652 -7.483
P(3) 969.501 -986.443 -16.942
P(4) 969.624 -984.390 -14.766
P(5) 971.220 -444.156 527.064
P(6) 971.035 -450.433 520.602
P(7) 971.167 -446.632 524.535
Co(8) 2161.241 -3409.125 -1247.884
H(9) 1.855 8.062 9.917

Final results

Total Energy -4113.71431918 Eh
Dispersion correction -0.0660981 Eh
Final Single Point Energy -4113.78041728 Eh
CPCM Dielectric -0.05188661 Eh
Nuclear Repulsion 1818.74054465 Eh

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