GENERAL INFO

Title: NICS1_cop3p5_PBE0D4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113906
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 -0.05294035478031Eh

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 -4112.89055993448892 Eh
Nuclear Repulsion 1818.74054465167706 Eh
Electronic Energy -5931.58288153278590 Eh
One Electron Energy -9349.11601738101490 Eh
Two Electron Energy 3417.53313584822899 Eh
Potential Energy -8219.41999448178831 Eh
Kinetic Energy 4106.52943454730030 Eh
Virial Ratio 2.00154902710149

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.001048459 0.000149696 -0.000898763
y 0.005921846 0.001590425 0.007512271
z -0.465945183 -0.178983604 -0.644928787
μ [Debye] 1.639391499

Frontier orbitals

All Homo/Lumo range:

NMR Shielding Tensors

Atom Paramagnetic (ppm) Diamagnetic (ppm) Spin-orbit () Total (ppm)
P(0) 968.011 -939.921 28.089
P(1) 967.643 -954.374 13.269
P(2) 968.126 -936.332 31.794
P(3) 967.672 -951.349 16.323
P(4) 967.768 -947.364 20.404
P(5) 969.223 -404.266 564.957
P(6) 969.215 -412.596 556.619
P(7) 969.237 -407.579 561.657
Co(8) 2161.342 -3448.623 -1287.281
H(9) 9.952 14.079 24.031

Final results

Total Energy -4112.89055993 Eh
Dispersion correction -0.03471332 Eh
Final Single Point Energy -4112.92527325 Eh
CPCM Dielectric -0.05294035 Eh
Nuclear Repulsion 1818.74054465 Eh

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