GENERAL INFO

Title: NICS0_p3_PBE0D4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113898
Program: Orca 6.1.x - STABLE
Author: García-Padilla, Eduardo
Formula: HP3
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 H4 1.240867
P2 H4 1.241123
P3 H4 1.240972

Solvation input

CPCM Dielectric -0.08730870768919Eh

Parameters:
Epsilon 7.4257
Refrac 1.4050
Epsilon function type CPCM

Radii (Å):
P 2.1200
H 1.2000

Total SCF energy

Value Units
Total Energy -1023.51841707243761 Eh
Nuclear Repulsion 166.17932359672903 Eh
Electronic Energy -1189.61284477569939 Eh
One Electron Energy -1735.94953001354406 Eh
Two Electron Energy 546.33668523784468 Eh
Potential Energy -2045.21332774320149 Eh
Kinetic Energy 1021.69491067076387 Eh
Virial Ratio 2.00178478563672

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.000000000 -0.000487865 -0.000487865
y 0.000000000 -0.001025251 -0.001025251
z 0.000000000 0.000000004 0.000000004
μ [Debye] 0.002885979

Frontier orbitals

All Homo/Lumo range:

NMR Shielding Tensors

Atom Paramagnetic (ppm) Diamagnetic (ppm) Spin-orbit () Total (ppm)
P(0) 964.050 -1608.682 -644.631
P(1) 964.004 -1609.605 -645.601
P(2) 964.013 -1608.805 -644.792
H(3) 48.522 -30.276 18.246

Final results

Total Energy -1023.51841707 Eh
Dispersion correction -0.00382352 Eh
Final Single Point Energy -1023.52224059 Eh
CPCM Dielectric -0.08730871 Eh
Nuclear Repulsion 166.1793236 Eh

Report data Creative Commons License
This HTML file Creative Commons License