Title: opt_c2_2_3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1609
Program: ADF 2019
Author: Swart, Marcel
Formula: C18H39FeN3O
Calculation type: Single point Quild (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: 2
Multiplicity: 3
Spin polarization: 2

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.76000
Dielectric Constant (EPSL) 37.50000
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 2719.72
System 7.76
Elapsed 2727.11

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -244.9888 eV
Kinetic Energy 292.2891 eV
Coulomb (Steric+OrbInt) Energy -72.8325 eV
XC Energy -306.0232 eV
Solvation -6.3652 eV
Dispersion Energy -2.1070 eV
Total Bonding Energy -340.0276 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000009169
Orthogonalized Fragments: 0.00025946124645
SCF: 0.00031883625455

MOs / SFO gross populations

AllHomo/Lumo range:

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
12.07945999 -1.74434456 -1.80528587 10.95225619 -1.94941926 -23.03171618

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.05136

Timing

Factor
Cpu 1834.21
System 6.55
Elapsed 1840.65


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