GENERAL INFO

Title: NICS2-5_cop3p5_B3LYPD4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113920
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 -0.05191414463644Eh

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 -4113.71435314488554 Eh
Nuclear Repulsion 1818.74054465167706 Eh
Electronic Energy -5932.40770230298040 Eh
One Electron Energy -9349.45350522100853 Eh
Two Electron Energy 3417.04580291802813 Eh
Potential Energy -8220.80941602048006 Eh
Kinetic Energy 4107.09506287559452 Eh
Virial Ratio 2.00161167203777

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.001048459 0.000130185 -0.000918273
y 0.005921846 0.001811200 0.007733045
z -0.465945183 -0.114123244 -0.580068427
μ [Debye] 1.474549627

Frontier orbitals

All Homo/Lumo range:

NMR Shielding Tensors

Atom Paramagnetic (ppm) Diamagnetic (ppm) Spin-orbit () Total (ppm)
P(0) 969.975 -979.936 -9.961
P(1) 969.486 -987.588 -18.102
P(2) 970.166 -977.640 -7.474
P(3) 969.499 -986.430 -16.931
P(4) 969.620 -984.378 -14.758
P(5) 971.254 -444.170 527.084
P(6) 971.066 -450.425 520.641
P(7) 971.200 -446.643 524.557
Co(8) 2161.181 -3410.052 -1248.871
H(9) -0.150 2.425 2.274

Final results

Total Energy -4113.71435314 Eh
Dispersion correction -0.0660981 Eh
Final Single Point Energy -4113.78045124 Eh
CPCM Dielectric -0.05191414 Eh
Nuclear Repulsion 1818.74054465 Eh

Report data Creative Commons License
This HTML file Creative Commons License