Title: /L-N2Me2/STEP_5 SP_step5i_M04_S12g
Browse item: https://iochem.udg.edu:8443/browse/handle/100/217
Program: ADF 2016
Author: Angelone, Davide
Formula: C 22 H 24 Fe 1 N 4 O 4
Calculation type: Single point (Solvation)
Method(s): DFT ( S12g-x PBEc )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge 1
Multiplicity 4
Spin polarization : 3

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.53000
Dielectric Constant (EPSL) 32.60000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-10
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

Timing

Factor
Cpu 654.24
System 13.80
Elapsed 676.09


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