Title: | /Bodsep_benzene bodsep_d3h_benz_0_1_lt01_inp |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1507 |
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 | -65.7904 | eV |
Kinetic Energy | 112.0865 | eV |
Coulomb (Steric+OrbInt) Energy | -41.9966 | eV |
XC Energy | -77.8565 | eV |
Solvation | -0.0337 | eV |
Dispersion Energy | -0.0975 | eV |
Total Bonding Energy | -73.6882 | eV |
Sum-of-Fragments: | 0.00000000000420 |
Orthogonalized Fragments: | 0.00009188234340 |
SCF: | 0.00025744140782 |
quad-xx | 2.54114761 |
quad-xy | 0.00000489 |
quad-xz | 0.00000000 |
quad-yy | 2.53801804 |
quad-yz | 0.00000001 |
quad-zz | -5.07916566 |
Factor | |
---|---|
Cpu | 37.79 |
System | 0.48 |
Elapsed | 38.56 |