Title: | /etoh4_dicopper etoh4_diCu_G-XRAY_opt |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3497 |
Program: | ADF 2017 |
Author: | Swart, Marcel |
Formula: | C44H60Cu2N10O6 |
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 | -601.2790 | eV |
Kinetic Energy | 650.4506 | eV |
Coulomb (Steric+OrbInt) Energy | -105.9454 | eV |
XC Energy | -678.0725 | eV |
Solvation | -5.0493 | eV |
Dispersion Energy | -4.2843 | eV |
Total Bonding Energy | -744.1799 | eV |
Sum-of-Fragments: | 0.00000000026743 |
Orthogonalized Fragments: | 0.00062390495104 |
SCF: | 0.00093448576026 |
quad-xx | 164.16173275 |
quad-xy | 18.35208859 |
quad-xz | 37.81390696 |
quad-yy | -65.81923984 |
quad-yz | -6.81461792 |
quad-zz | -98.34249291 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | 0.94060 |
Factor | |
---|---|
Cpu | 3563.40 |
System | 276.09 |
Elapsed | 3848.35 |