Title: | /monocopper monoCu_CaltB3_opt |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3469 |
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) | 2.53000 | 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 | -254.8643 | eV |
Kinetic Energy | 250.6239 | eV |
Coulomb (Steric+OrbInt) Energy | -18.2268 | eV |
XC Energy | -263.2273 | eV |
Solvation | -2.0474 | eV |
Dispersion Energy | -1.1257 | eV |
Total Bonding Energy | -288.8676 | eV |
Sum-of-Fragments: | 0.00000000012747 |
Orthogonalized Fragments: | 0.00026481686565 |
SCF: | 0.00039297085585 |
quad-xx | -2.81526810 |
quad-xy | -7.60774395 |
quad-xz | 6.31216286 |
quad-yy | 34.41606956 |
quad-yz | 4.69973167 |
quad-zz | -31.60080146 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.00410 |
Factor | |
---|---|
Cpu | 903.65 |
System | 6.16 |
Elapsed | 911.56 |