Title: | sp_opbe_c2_2_3 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1603 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C18H39FeN3O |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( OPTX PBEc ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
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) | 2.76000 | Å |
Dielectric Constant (EPSL) | 37.50000 | |
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 | -245.3301 | eV |
Kinetic Energy | 296.2255 | eV |
Coulomb (Steric+OrbInt) Energy | -78.2382 | eV |
XC Energy | -301.1790 | eV |
Solvation | -6.3401 | eV |
Total Bonding Energy | -334.8619 | eV |
Sum-of-Fragments: | 0.00000000008982 |
Orthogonalized Fragments: | 0.00026530322380 |
SCF: | 0.00032066522149 |
quad-xx | 11.89883710 |
quad-xy | -1.77563121 |
quad-xz | -1.77608951 |
quad-yy | 10.76403748 |
quad-yz | -1.89684888 |
quad-zz | -22.66287458 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.06211 |
Factor | |
---|---|
Cpu | 610.51 |
System | 4.34 |
Elapsed | 616.77 |