GENERAL INFO

Title: LuCeLu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35499
Program: ADF 2019
Author: Garay Ruiz, Diego
Formula: C105H69CeLu2N5O18
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 -1240.8316 eV
Kinetic Energy 1140.2869 eV
Coulomb (Steric+OrbInt) Energy 14.3387 eV
XC Energy -1275.4114 eV
Total Bonding Energy -1361.6174 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000071530
Orthogonalized Fragments: 0.00015151159470
SCF: 0.00007233080678

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
427.57710442 292.39057881 185.10205312 -150.26940452 104.66131823 -277.30769991

S**2

exact expectation value
Total S2 (S squared) 0.75000 0.75162


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