Title: | /Bodsep_benzene bodsep_d3h_benz_0_1_lt2_05_inp |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1492 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C6H6 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 0 |
Multiplicity: | 1 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 2.76000 | Å |
Dielectric Constant (EPSL) | 37.50000 | |
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 | -43.6906 | eV |
Kinetic Energy | 67.1711 | eV |
Coulomb (Steric+OrbInt) Energy | -29.5109 | eV |
XC Energy | -61.9988 | eV |
Solvation | -0.4581 | eV |
Dispersion Energy | -0.1268 | eV |
Total Bonding Energy | -68.6142 | eV |
Sum-of-Fragments: | 0.00000000000402 |
Orthogonalized Fragments: | 0.00006393871267 |
SCF: | 0.00020324833669 |
quad-xx | 4.41938661 |
quad-xy | 0.00000047 |
quad-xz | -0.00000001 |
quad-yy | 4.41520062 |
quad-yz | -0.00000001 |
quad-zz | -8.83458722 |
Factor | |
---|---|
Cpu | 56.61 |
System | 0.49 |
Elapsed | 57.43 |