Title: | sp_opbe_c2_2_5 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1602 |
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: | 5 |
Spin polarization: | 4 |
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 | -243.4089 | eV |
Kinetic Energy | 296.7399 | eV |
Coulomb (Steric+OrbInt) Energy | -79.5522 | eV |
XC Energy | -302.2730 | eV |
Solvation | -6.3538 | eV |
Total Bonding Energy | -334.8479 | eV |
Sum-of-Fragments: | 0.00000000008981 |
Orthogonalized Fragments: | 0.00025850234237 |
SCF: | 0.00031738303084 |
quad-xx | 12.03112950 |
quad-xy | -0.90897012 |
quad-xz | -2.73352375 |
quad-yy | 11.28548685 |
quad-yz | -2.74559972 |
quad-zz | -23.31661634 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.07573 |
Factor | |
---|---|
Cpu | 593.02 |
System | 4.63 |
Elapsed | 663.12 |