GENERAL INFO

Title: opt_Os_monomer_DMF_2_2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4415
Program: ADF 2019
Author: Martins, Frederico
Formula: C20H12N4Os
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 930.47
System 3.47
Elapsed 939.45

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -257.5560 eV
Kinetic Energy 211.6015 eV
Coulomb (Steric+OrbInt) Energy 31.9666 eV
XC Energy -236.8363 eV
Solvation -6.4736 eV
Dispersion Energy -0.9006 eV
Total Bonding Energy -258.1985 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000003017
Orthogonalized Fragments: 0.00028464168455
SCF: 0.00045807092455

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 21.82433428
quad-xy 8.85679898
quad-xz -0.87186363
quad-yy 54.41723228
quad-yz -4.42543763
quad-zz -76.24156656

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.09691

Timing

Factor
Cpu 875.75
System 3.92
Elapsed 885.53


Report data Creative Commons License
This HTML file Creative Commons License