Title: | Complex_6_HS_s12g |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1167 |
Program: | ADF 2013 |
Author: | Vlahovic, Filip |
Formula: | C 15 H 28 Fe 1 N 4 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: | 6 |
Spin polarization: | 5 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 3.86000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
Dielectric Constant (EPSL) | 36.70000 | |
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 | -229.8816 | eV |
Kinetic Energy | 263.4237 | eV |
Coulomb (Steric+OrbInt) Energy | -49.9184 | eV |
XC Energy | -296.1544 | eV |
Solvation | -2.4485 | eV |
Dispersion Energy | -1.5594 | eV |
Total Bonding Energy | -316.5386 | eV |
Sum-of-Fragments: | 0.00002645805037 |
Orthogonalized Fragments: | 0.00130313396615 |
SCF: | 0.00037986723743 |
quad-xx | -10.94180568 |
quad-xy | 0.26680742 |
quad-xz | -1.10555450 |
quad-yy | -8.89122644 |
quad-yz | -4.04177883 |
quad-zz | 19.83303212 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 8.75000 | 8.75749 |
Factor | |
---|---|
Cpu | 532.25 |
System | 8.15 |
Elapsed | 540.86 |