GENERAL INFO

Title: opt_Mo_monomer_DMF_2_2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4420
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: 2
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 1206.19
System 3.84
Elapsed 1217.67

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -252.4935 eV
Kinetic Energy 218.6002 eV
Coulomb (Steric+OrbInt) Energy 17.0158 eV
XC Energy -234.3835 eV
Solvation -7.0724 eV
Dispersion Energy -0.7578 eV
Total Bonding Energy -259.0913 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000006112
Orthogonalized Fragments: 0.00027156451358
SCF: 0.00042920954256

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 15.93682669
quad-xy 7.95015856
quad-xz -0.85013194
quad-yy 49.02769646
quad-yz -4.20917346
quad-zz -64.96452316

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.12746

Timing

Factor
Cpu 784.26
System 2.83
Elapsed 790.57


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