Title: sp_s12g_1_B
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1636
Program: ADF
Author: Swart, Marcel
Formula: C17H32CuN4O2S
Calculation type: Single point (Solvation)
Method(s): DFT ( S12g-x PBEc )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

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) 2.94000
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
Dielectric Constant (EPSL) 8.90000
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 -250.5535 eV
Kinetic Energy 267.0145 eV
Coulomb (Steric+OrbInt) Energy -41.2016 eV
XC Energy -292.9311 eV
Solvation -2.3353 eV
Dispersion Energy -1.9066 eV
Total Bonding Energy -321.9137 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000012706
Orthogonalized Fragments: 0.00034468507061
SCF: 0.00036654803549

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

quad-xx 36.15474305
quad-xy -4.66211575
quad-xz -4.73288456
quad-yy -28.52967719
quad-yz -0.81699380
quad-zz -7.62506586

S**2

exact expectation value
Total S2 (S squared) 0.00000 0.00000

Timing

Factor
Cpu 7048.92
System 66.57
Elapsed 7119.69


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