Title: | 1a_CB7 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198159 |
Program: | ADF 2019 |
Author: | Castro, Abril C. |
Formula: | C52H65ClN31O14Pt |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 1 |
Multiplicity: | 1 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 1.93000 | Å |
Dielectric Constant (EPSL) | 78.39000 | |
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 | -1023.8571 | eV |
Kinetic Energy | 963.5683 | eV |
Coulomb (Steric+OrbInt) Energy | 31.5927 | eV |
XC Energy | -1032.4746 | eV |
Solvation | -7.9549 | eV |
Dispersion Energy | -9.1110 | eV |
Total Bonding Energy | -1084.6504 | eV |
Sum-of-Fragments: | 0.00000000038539 |
Orthogonalized Fragments: | 0.00113700603297 |
SCF: | 0.00245317579501 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-44.72395132 | 701.47431806 | 264.14591448 | 183.99304915 | 453.98402231 | -139.26909783 |
Factor | |
---|---|
Cpu | 80663.85 |
System | 2109.16 |
Elapsed | 86993.98 |