GENERAL INFO

Title: PrPrPr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35493
Program: ADF 2019
Author: Garay Ruiz, Diego
Formula: C105H69N5O18Pr3
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 -1234.0018 eV
Kinetic Energy 969.9609 eV
Coulomb (Steric+OrbInt) Energy 149.6574 eV
XC Energy -1249.2321 eV
Total Bonding Energy -1363.6156 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000071120
Orthogonalized Fragments: 0.00014674069402
SCF: 0.00007172244977

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
41.66203478 518.95262152 263.51976058 207.23733296 376.96785727 -248.89936774

S**2

exact expectation value
Total S2 (S squared) 12.00000 12.01625


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