GENERAL INFO

Title: NICS3_cop3p5_TPSShD4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113927
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 -0.05298268133802Eh

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 -4114.32778714870983 Eh
Nuclear Repulsion 1818.74054465167706 Eh
Electronic Energy -5933.02006458073174 Eh
One Electron Energy -9348.97364502974051 Eh
Two Electron Energy 3415.95358044900877 Eh
Potential Energy -8222.41899965325865 Eh
Kinetic Energy 4108.09121250454882 Eh
Virial Ratio 2.00151811980834

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.001048459 0.000223662 -0.000824797
y 0.005921846 0.001373840 0.007295685
z -0.465945183 -0.090659090 -0.556604272
μ [Debye] 1.414898708

Frontier orbitals

All Homo/Lumo range:

NMR Shielding Tensors

Atom Paramagnetic (ppm) Diamagnetic (ppm) Spin-orbit () Total (ppm)
P(0) 970.057 -925.975 44.082
P(1) 969.641 -921.628 48.013
P(2) 970.118 -925.895 44.223
P(3) 969.702 -923.674 46.028
P(4) 969.831 -925.040 44.791
P(5) 971.264 -423.156 548.108
P(6) 971.260 -428.165 543.095
P(7) 971.269 -425.104 546.165
Co(8) 2169.740 -2983.541 -813.801
H(9) -0.543 1.878 1.335

Final results

Total Energy -4114.32778715 Eh
Dispersion correction -0.04843535 Eh
Final Single Point Energy -4114.3762225 Eh
CPCM Dielectric -0.05298268 Eh
Nuclear Repulsion 1818.74054465 Eh

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