Title: | /Bodsep_benzene bodsep_d3h_benz_0_1_inp |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1508 |
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 | -57.9873 | eV |
Kinetic Energy | 66.9674 | eV |
Coulomb (Steric+OrbInt) Energy | -16.2096 | eV |
XC Energy | -69.3004 | eV |
Solvation | -0.0655 | eV |
Dispersion Energy | -0.0984 | eV |
Total Bonding Energy | -76.6939 | eV |
Sum-of-Fragments: | 0.00000000000413 |
Orthogonalized Fragments: | 0.00005839036764 |
SCF: | 0.00023104103173 |
quad-xx | 3.25906652 |
quad-xy | 0.00000023 |
quad-xz | 0.00000007 |
quad-yy | 3.25627015 |
quad-yz | -0.00000004 |
quad-zz | -6.51533666 |
Factor | |
---|---|
Cpu | 35.82 |
System | 0.41 |
Elapsed | 36.93 |