GENERAL INFO

Title: CeYbCe
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35491
Program: ADF 2019
Author: Garay Ruiz, Diego
Formula: C100H64Ce2N4O18Yb
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 -1176.6057 eV
Kinetic Energy 1033.7329 eV
Coulomb (Steric+OrbInt) Energy 54.2059 eV
XC Energy -1199.1092 eV
Total Bonding Energy -1287.7761 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000069828
Orthogonalized Fragments: 0.00014005993493
SCF: 0.00006752748821

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
97.81038505 606.54183365 262.21849671 222.35288197 379.19293460 -320.16326702

S**2

exact expectation value
Total S2 (S squared) 3.75000 3.75544


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