GENERAL INFO

Title: ErPrEr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35500
Program: ADF 2019
Author: Garay Ruiz, Diego
Formula: C105H69Er2N5O18Pr
Calculation type: Geometry optimization (Phase gas)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 1

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -1234.7138 eV
Kinetic Energy 1032.3021 eV
Coulomb (Steric+OrbInt) Energy 95.9757 eV
XC Energy -1252.3104 eV
Total Bonding Energy -1358.7463 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000071677
Orthogonalized Fragments: 0.00014481522955
SCF: 0.00007208273198

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
437.70635538 309.57102203 178.10565039 -151.29509194 100.19980780 -286.41126344

S**2

exact expectation value
Total S2 (S squared) 20.00000 20.01031


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