Title: | /monocopper monoCu_Ctri_opt |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4083 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C18H18CuN7O3 |
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: | 2 |
Spin polarization: | 1 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 3.18000 | Å |
Dielectric Constant (EPSL) | 7.58000 | |
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 | -270.4992 | eV |
Kinetic Energy | 261.6650 | eV |
Coulomb (Steric+OrbInt) Energy | -14.7451 | eV |
XC Energy | -275.6943 | eV |
Solvation | -1.9057 | eV |
Dispersion Energy | -1.3499 | eV |
Total Bonding Energy | -302.5291 | eV |
Sum-of-Fragments: | 0.00000000013318 |
Orthogonalized Fragments: | 0.00028785026346 |
SCF: | 0.00040757709261 |
quad-xx | 41.85505262 |
quad-xy | -7.81145867 |
quad-xz | -5.75367785 |
quad-yy | -24.66007192 |
quad-yz | -5.85907715 |
quad-zz | -17.19498070 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.75000 | 0.75409 |
Factor | |
---|---|
Cpu | 2307.67 |
System | 9.57 |
Elapsed | 2319.03 |