GENERAL INFO

Title: NICS2_cop3p5_PBE0D4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113916
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 -0.05296310271182Eh

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 -4112.89059851541879 Eh
Nuclear Repulsion 1818.74054465167706 Eh
Electronic Energy -5931.58289491767573 Eh
One Electron Energy -9349.10934274018109 Eh
Two Electron Energy 3417.52644782250491 Eh
Potential Energy -8219.41911067868568 Eh
Kinetic Energy 4106.52851216326781 Eh
Virial Ratio 2.00154926145851

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.001048459 0.000119024 -0.000929435
y 0.005921846 0.001453521 0.007375367
z -0.465945183 -0.173441496 -0.639386678
μ [Debye] 1.625301616

Frontier orbitals

All Homo/Lumo range:

NMR Shielding Tensors

Atom Paramagnetic (ppm) Diamagnetic (ppm) Spin-orbit () Total (ppm)
P(0) 968.003 -939.891 28.112
P(1) 967.635 -954.337 13.298
P(2) 968.118 -936.305 31.813
P(3) 967.666 -951.316 16.349
P(4) 967.761 -947.334 20.427
P(5) 969.268 -404.441 564.827
P(6) 969.262 -412.777 556.485
P(7) 969.287 -407.753 561.534
Co(8) 2161.256 -3449.213 -1287.957
H(9) -0.068 4.359 4.291

Final results

Total Energy -4112.89059852 Eh
Dispersion correction -0.03471332 Eh
Final Single Point Energy -4112.92531183 Eh
CPCM Dielectric -0.0529631 Eh
Nuclear Repulsion 1818.74054465 Eh

Report data Creative Commons License
This HTML file Creative Commons License