Title: moss_c1_1_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1619
Program: ADF 2019
Author: Swart, Marcel
Formula: C19H39F3FeN3O3S
Calculation type: Single point (Solvation)
Method(s): DFT ( S12g-x PBEc )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Hyperfine or Zeeman Interaction : == Not Default ==
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

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -299.0432 eV
Kinetic Energy 360.0965 eV
Coulomb (Steric+OrbInt) Energy -77.7956 eV
XC Energy -362.6282 eV
Solvation -2.6309 eV
Dispersion Energy -2.4669 eV
Total Bonding Energy -384.4683 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000004221458
Orthogonalized Fragments: 0.00103760180298
SCF: 0.00066774546870

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 -7.92172427
quad-xy -13.29774388
quad-xz -0.11868917
quad-yy 3.53842990
quad-yz -0.70237206
quad-zz 4.38329437


exact expectation value
Total S2 (S squared) 0.00000 -0.00000


Cpu 1888.61
System 6.84
Elapsed 1898.20

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