Title: | /Bodsep_benzene bodsep_d3h_benz_0_1_lt2_07_inp |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1490 |
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 | -43.2130 | eV |
Kinetic Energy | 66.6456 | eV |
Coulomb (Steric+OrbInt) Energy | -30.1578 | eV |
XC Energy | -61.7396 | eV |
Solvation | -0.4680 | eV |
Dispersion Energy | -0.1278 | eV |
Total Bonding Energy | -69.0605 | eV |
Sum-of-Fragments: | 0.00000000000400 |
Orthogonalized Fragments: | 0.00006047962618 |
SCF: | 0.00020403915615 |
quad-xx | 4.24568341 |
quad-xy | -0.00084091 |
quad-xz | 0.00000130 |
quad-yy | 4.24149616 |
quad-yz | -0.00000003 |
quad-zz | -8.48717957 |
Factor | |
---|---|
Cpu | 35.81 |
System | 0.46 |
Elapsed | 36.52 |