GENERAL INFO

Title: opt_Mo_monomer_DMF_0_0
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4424
Program: ADF 2019
Author: Martins, Frederico
Formula: C20H12MoN4
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: 0
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) 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 1390.49
System 5.57
Elapsed 1402.83

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -249.5682 eV
Kinetic Energy 229.6180 eV
Coulomb (Steric+OrbInt) Energy 2.6317 eV
XC Energy -248.8362 eV
Solvation -0.5846 eV
Dispersion Energy -0.7546 eV
Total Bonding Energy -267.4939 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000006109
Orthogonalized Fragments: 0.00024658427664
SCF: 0.00040574971764

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 0.69361289
quad-xy -6.99815599
quad-xz 0.33841646
quad-yy 28.75918982
quad-yz -1.54741643
quad-zz -29.45280271

S**2

exact expectation value
Total S2 (S squared) 0.00000 1.00978

Timing

Factor
Cpu 1315.48
System 4.90
Elapsed 1325.33


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