Title: | TEA |
Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/631 |
Program: | ADF 2017 |
Author: | Masip, Albert |
Formula: | C8H20N |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge | 1 |
Multiplicity | 1 |
Division Level for Surface Triangles (NDIV) | 4 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 3.13000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
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-08 | |
Geometry-dependent empirical factor | 0.00000 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -97.2833 | eV |
Kinetic Energy | 135.5610 | eV |
Coulomb (Steric+OrbInt) Energy | -54.7697 | eV |
XC Energy | -129.6879 | eV |
Solvation | -2.1097 | eV |
Dispersion Energy | -0.9282 | eV |
Total Bonding Energy | -149.2178 | eV |
Sum-of-Fragments: | 0.00000000000756 |
Orthogonalized Fragments: | 0.00008111987240 |
SCF: | 0.00027601643844 |
quad-xx | 0.33514443 |
quad-xy | -1.75607519 |
quad-xz | -0.61575072 |
quad-yy | 0.80891475 |
quad-yz | -0.39084666 |
quad-zz | -1.14405919 |
Factor | |
---|---|
Cpu | 323.99 |
System | 26.02 |
Elapsed | 357.25 |