Title: | Complex_10_HS_s12g |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1163 |
Program: | ADF 2013 |
Author: | Vlahovic, Filip |
Formula: | C 21 H 42 Fe 1 N 7 O 4 |
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: | 5 |
Spin polarization: | 4 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 3.13000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
Dielectric Constant (EPSL) | 38.25000 | |
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 | -329.9030 | eV |
Kinetic Energy | 375.1382 | eV |
Coulomb (Steric+OrbInt) Energy | -72.2714 | eV |
XC Energy | -417.4113 | eV |
Solvation | -2.7819 | eV |
Dispersion Energy | -2.2389 | eV |
Total Bonding Energy | -449.4683 | eV |
Sum-of-Fragments: | 0.00002705617877 |
Orthogonalized Fragments: | 0.00174932671774 |
SCF: | 0.00053754782798 |
quad-xx | -34.75808481 |
quad-xy | 5.08146080 |
quad-xz | 3.90301616 |
quad-yy | 37.40064716 |
quad-yz | 47.93566553 |
quad-zz | -2.64256235 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.04862 |
Factor | |
---|---|
Cpu | 1129.86 |
System | 11.41 |
Elapsed | 1144.33 |