Title: moss_c1_1_3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1618
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: 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

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -296.4502 eV
Kinetic Energy 360.7313 eV
Coulomb (Steric+OrbInt) Energy -81.4000 eV
XC Energy -362.7791 eV
Solvation -2.5445 eV
Dispersion Energy -2.4130 eV
Total Bonding Energy -384.8555 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000004221406
Orthogonalized Fragments: 0.00102529291245
SCF: 0.00066501278482

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 -5.48739437
quad-xy -15.41572208
quad-xz 3.97197626
quad-yy 0.87939664
quad-yz 1.95632775
quad-zz 4.60799772


exact expectation value
Total S2 (S squared) 2.00000 2.47663


Cpu 3171.43
System 11.06
Elapsed 3181.88

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