Title: /BP_Opt/PrGd/Exp Exp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8716
Program: ADF 2017
Author: González Fabra, Joan
Formula: C 50 H 34 Gd 1 N 5 O 19 Pr 1
Calculation type: Geometry optimization (Phase gas)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge:

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -686.6274 eV
Kinetic Energy 634.1089 eV
Coulomb (Steric+OrbInt) Energy -2.6505 eV
XC Energy -707.8224 eV
Total Bonding Energy -762.9915 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000044899
Orthogonalized Fragments: 0.00007963580578
SCF: 0.00003930988120

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
2320.13954957 1059.36961501 1848.60236448 909.03415027 -3326.36953889 -3229.17369984

S**2

exact expectation value
Total S2 (S squared) 24.75000 24.76574


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