Title: moss_c1_1_5
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1617
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

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 1
Multiplicity: 5
Spin polarization: 4

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 -294.9851 eV
Kinetic Energy 361.9838 eV
Coulomb (Steric+OrbInt) Energy -83.9170 eV
XC Energy -364.1727 eV
Solvation -2.4175 eV
Dispersion Energy -2.3779 eV
Total Bonding Energy -385.8864 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000004221397
Orthogonalized Fragments: 0.00100814613429
SCF: 0.00065622620551

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 -6.73202406
quad-xy -12.72375781
quad-xz -0.22671568
quad-yy 3.30092607
quad-yz -0.84883829
quad-zz 3.43109799

S**2

exact expectation value
Total S2 (S squared) 6.00000 6.00924

Timing

Factor
Cpu 3429.04
System 9.44
Elapsed 3443.46


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