Title: | /uv bodsep_uv_ncp_2dep_DMF |
Browse item: | https://iochem.udg.edu:443/browse/handle/100/4446 |
Program: | ADF 2019 |
Author: | Martins, Frederico |
Formula: | C20H12N4 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | -2 |
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 | -230.4214 | eV |
Kinetic Energy | 223.8642 | eV |
Coulomb (Steric+OrbInt) Energy | 8.0534 | eV |
XC Energy | -253.0381 | eV |
Solvation | -9.5047 | eV |
Dispersion Energy | -0.6359 | eV |
Total Bonding Energy | -261.6824 | eV |
Sum-of-Fragments: | 0.00000000002034 |
Orthogonalized Fragments: | 0.00021988735670 |
SCF: | 0.00038817244667 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-8.57884214 | 11.69169998 | -3.95710989 | 14.10948786 | -14.31208440 | -5.53064572 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | 0.00000 |
Factor | |
---|---|
Cpu | 560.54 |
System | 2.36 |
Elapsed | 565.58 |