Title: | /Method_validation_structures opt_Cl_Rh_porph_DMF_0_0 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4499 |
Program: | ADF 2019 |
Author: | Martins, Frederico |
Formula: | C20H12ClN4Rh |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 0 |
Multiplicity: | 1 |
Spin polarization: | 0 |
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 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -254.2879 | eV |
Kinetic Energy | 230.9817 | eV |
Coulomb (Steric+OrbInt) Energy | 5.9579 | eV |
XC Energy | -250.7310 | eV |
Solvation | -0.4656 | eV |
Dispersion Energy | -0.9501 | eV |
Total Bonding Energy | -269.4950 | eV |
Sum-of-Fragments: | 0.00000000029508 |
Orthogonalized Fragments: | 0.00025996358808 |
SCF: | 0.00041173887250 |
quad-xx | 18.77363304 |
quad-xy | 0.00066717 |
quad-xz | -0.04898863 |
quad-yy | 18.77557850 |
quad-yz | -0.04014458 |
quad-zz | -37.54921153 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | 0.00000 |
Factor | |
---|---|
Cpu | 706.08 |
System | 2.88 |
Elapsed | 711.71 |