Title: | 2a |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198157 |
Program: | ADF |
Author: | Castro, Abril C. |
Formula: | C10H23ClN3Pt |
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 | -155.0778 | eV |
Kinetic Energy | 206.8603 | eV |
Coulomb (Steric+OrbInt) Energy | -68.1234 | eV |
XC Energy | -184.5255 | eV |
Solvation | -2.7625 | eV |
Dispersion Energy | -1.4754 | eV |
Total Bonding Energy | -211.5046 | eV |
Sum-of-Fragments: | 0.00000000025020 |
Orthogonalized Fragments: | 0.00012917003746 |
SCF: | 0.00047262972389 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-7.65659622 | -17.88903189 | 14.55782201 | 43.78257225 | 4.38567148 | -36.12597603 |
Factor | |
---|---|
Cpu | 15512.29 |
System | 119.67 |
Elapsed | 15658.40 |