Title: | /dicopper diCu_G_XRAY_3_opt |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3511 |
Program: | ADF 2017 |
Author: | Swart, Marcel |
Formula: | C36H36Cu2N10O2 |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | C(I) |
Charge: | 2 |
Multiplicity: | 3 |
Spin polarization: | 2 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 2.53000 | Å |
Dielectric Constant (EPSL) | 32.60000 | |
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 | -485.0290 | eV |
Kinetic Energy | 481.2090 | eV |
Coulomb (Steric+OrbInt) Energy | -37.0601 | eV |
XC Energy | -504.6114 | eV |
Solvation | -4.8749 | eV |
Dispersion Energy | -2.5484 | eV |
Total Bonding Energy | -552.9149 | eV |
Sum-of-Fragments: | 0.00000000024447 |
Orthogonalized Fragments: | 0.00050394104034 |
SCF: | 0.00076441656180 |
quad-xx | 132.83457868 |
quad-xy | -2.53638021 |
quad-xz | -37.22742501 |
quad-yy | -48.62596111 |
quad-yz | 3.27147434 |
quad-zz | -84.20861757 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.00448 |
Factor | |
---|---|
Cpu | 762.97 |
System | 14.94 |
Elapsed | 784.87 |