Title: | /dicopper diCu_E_asym_opt |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3539 |
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 : | NOSYM |
Charge: | 2 |
Multiplicity: | 1 |
Spin polarization: | 0 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 2.53000 | 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 | -487.0304 | eV |
Kinetic Energy | 481.9382 | eV |
Coulomb (Steric+OrbInt) Energy | -34.9995 | eV |
XC Energy | -505.3790 | eV |
Solvation | -5.0883 | eV |
Dispersion Energy | -2.7127 | eV |
Total Bonding Energy | -553.2715 | eV |
Sum-of-Fragments: | 0.00000000024453 |
Orthogonalized Fragments: | 0.00051040105802 |
SCF: | 0.00076573720367 |
quad-xx | 90.38378816 |
quad-xy | -7.01349172 |
quad-xz | -54.16679550 |
quad-yy | -17.20120912 |
quad-yz | 17.19191799 |
quad-zz | -73.18257903 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | 0.25701 |
Factor | |
---|---|
Cpu | 946.36 |
System | 34.01 |
Elapsed | 998.26 |