GENERAL INFO

Title: opt_Cl_Mo_monomer_DMF_-1_2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4439
Program: ADF 2019
Author: Martins, Frederico
Formula: C20H12ClMoN4
Calculation type: Single point Quild (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: 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) 3.13000 Å
Dielectric Constant (EPSL) 37.00000
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

Timing

Factor
Cpu 996.20
System 3.86
Elapsed 1004.55

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -251.2573 eV
Kinetic Energy 239.4498 eV
Coulomb (Steric+OrbInt) Energy -1.4283 eV
XC Energy -259.6144 eV
Solvation -2.3978 eV
Dispersion Energy -0.8775 eV
Total Bonding Energy -276.1255 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000025707
Orthogonalized Fragments: 0.00025113453739
SCF: 0.00041567958164

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 0.46564141
quad-xy 6.24737272
quad-xz -0.75209310
quad-yy 23.35836678
quad-yz -4.33256229
quad-zz -23.82400820

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.30890

Timing

Factor
Cpu 899.12
System 3.58
Elapsed 906.28


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