Title: | /monocopper monoCu_A_opt |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3494 |
Program: | ADF 2017 |
Author: | Swart, Marcel |
Formula: | C20H21CuN5 |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 1 |
Multiplicity: | 1 |
Spin polarization: | 0 |
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 | -253.2179 | eV |
Kinetic Energy | 261.4819 | eV |
Coulomb (Steric+OrbInt) Energy | -33.7066 | eV |
XC Energy | -272.2155 | eV |
Solvation | -1.4624 | eV |
Dispersion Energy | -1.1060 | eV |
Total Bonding Energy | -300.2265 | eV |
Sum-of-Fragments: | 0.00000000011951 |
Orthogonalized Fragments: | 0.00027915259631 |
SCF: | 0.00040647310687 |
quad-xx | -12.10619991 |
quad-xy | 0.32736621 |
quad-xz | -1.60001538 |
quad-yy | -5.29070222 |
quad-yz | -15.44627676 |
quad-zz | 17.39690212 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | 0.00000 |
Factor | |
---|---|
Cpu | 1689.72 |
System | 13.50 |
Elapsed | 2048.56 |