Title: | /dicopper diCu_D_3_opt |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3552 |
Program: | ADF 2019 |
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 | -482.1466 | eV |
Kinetic Energy | 482.7422 | eV |
Coulomb (Steric+OrbInt) Energy | -43.1471 | eV |
XC Energy | -502.4396 | eV |
Solvation | -4.8155 | eV |
Dispersion Energy | -2.8534 | eV |
Total Bonding Energy | -552.6599 | eV |
Sum-of-Fragments: | 0.00000000024441 |
Orthogonalized Fragments: | 0.00051455381744 |
SCF: | 0.00076585169398 |
quad-xx | 53.41017269 |
quad-xy | -19.73232618 |
quad-xz | -31.68624326 |
quad-yy | 3.41818553 |
quad-yz | -18.05926391 |
quad-zz | -56.82835823 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.00997 |
Factor | |
---|---|
Cpu | 770.66 |
System | 25.10 |
Elapsed | 806.07 |