Title: cC_6Me3TPA_opt
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1299
Program: ADF 2017
Author: Swart, Marcel
Formula: C42H48Fe2N8O3
Calculation type: Single point Quild (Solvation)
Method(s): DFT ( S12g-x PBEc )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM


Atomic coordinates [Å]


Charge: 2
Multiplicity: 1
Spin polarization: 0

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


Cpu 4928.93
System 270.29
Elapsed 5203.90

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -544.7261 eV
Kinetic Energy 571.8682 eV
Coulomb (Steric+OrbInt) Energy -68.3008 eV
XC Energy -608.5671 eV
Solvation -4.6188 eV
Dispersion Energy -3.8205 eV
Total Bonding Energy -658.1651 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000019161
Orthogonalized Fragments: 0.00061775273866
SCF: 0.00082927155124

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

quad-xx 43.73301871
quad-xy 1.59468326
quad-xz 23.55052939
quad-yy 7.43188235
quad-yz -4.22746237
quad-zz -51.16490105


exact expectation value
Total S2 (S squared) 0.00000 4.22385


Cpu 2908.23
System 291.42
Elapsed 3205.44

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