GENERAL INFO

Title: ErLaEr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35502
Program: ADF 2019
Author: Garay Ruiz, Diego
Formula: C105H69Er2LaN5O18
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 -1234.9394 eV
Kinetic Energy 1089.6435 eV
Coulomb (Steric+OrbInt) Energy 48.0432 eV
XC Energy -1260.9477 eV
Total Bonding Energy -1358.2003 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000071533
Orthogonalized Fragments: 0.00014746793333
SCF: 0.00007190626285

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
438.62612229 313.36199618 181.19593519 -152.55700706 99.83641111 -286.06911522

S**2

exact expectation value
Total S2 (S squared) 12.00000 12.00482


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