Title: | opt_t-stilbene_0_1_2219706_out |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4915 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C14H12 |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( 4. 2. 1 ) |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | C(I) |
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 | -135.9747 | eV |
Kinetic Energy | 159.5556 | eV |
Coulomb (Steric+OrbInt) Energy | -38.2087 | eV |
XC Energy | -147.9844 | eV |
Solvation | -0.1126 | eV |
Dispersion Energy | -0.8577 | eV |
Total Bonding Energy | -163.5825 | eV |
quad-xx | 7.95722584 |
quad-xy | -0.01042157 |
quad-xz | -0.00050731 |
quad-yy | 6.86266878 |
quad-yz | -0.00199199 |
quad-zz | -14.81989463 |
Factor | |
---|---|
Cpu | 28.31 |
System | 1.42 |
Elapsed | 30.48 |