Title: cH_6Me2BPP-OH_opt
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1289
Program: ADF 2017
Author: Swart, Marcel
Formula: C34H41Fe2N6O7
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: 1
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 2173.98
System 221.16
Elapsed 2478.32

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -471.5072 eV
Kinetic Energy 492.8528 eV
Coulomb (Steric+OrbInt) Energy -53.6560 eV
XC Energy -536.3610 eV
Solvation -3.0266 eV
Dispersion Energy -3.3255 eV
Total Bonding Energy -575.0234 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000019801
Orthogonalized Fragments: 0.00010831280613
SCF: 0.00009984489793

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 -21.27910792
quad-xy 3.01104760
quad-xz 118.93023051
quad-yy 86.98700245
quad-yz 2.55300331
quad-zz -65.70789453


exact expectation value
Total S2 (S squared) 0.00000 4.62569


Cpu 1767.28
System 170.74
Elapsed 2010.00

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