Title: | /monocopper monoCu_CaltA3_opt |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3475 |
Program: | ADF 2017 |
Author: | Swart, Marcel |
Formula: | C18H18CuN6O2 |
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: | 3 |
Spin polarization: | 2 |
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 | -255.9185 | eV |
Kinetic Energy | 251.4167 | eV |
Coulomb (Steric+OrbInt) Energy | -17.7950 | eV |
XC Energy | -263.9175 | eV |
Solvation | -1.9593 | eV |
Dispersion Energy | -1.1811 | eV |
Total Bonding Energy | -289.3546 | eV |
Sum-of-Fragments: | 0.00000000012759 |
Orthogonalized Fragments: | 0.00026806246063 |
SCF: | 0.00039395400937 |
quad-xx | 12.85395901 |
quad-xy | -9.32508673 |
quad-xz | 7.07674671 |
quad-yy | 6.59979136 |
quad-yz | 5.02807925 |
quad-zz | -19.45375037 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.00431 |
Factor | |
---|---|
Cpu | 395.15 |
System | 4.83 |
Elapsed | 401.55 |