Title: | Complex_10_HS_bp86 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1204 |
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 ( Becke88 Perdew86 ) | VWN |
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 | -329.9462 | eV |
Kinetic Energy | 344.9666 | eV |
Coulomb (Steric+OrbInt) Energy | -35.5974 | eV |
XC Energy | -413.2563 | eV |
Solvation | -2.5136 | eV |
Dispersion Energy | -3.7252 | eV |
Total Bonding Energy | -440.0721 | eV |
Sum-of-Fragments: | 0.00004197469134 |
Orthogonalized Fragments: | 0.00183617709523 |
SCF: | 0.00054182435059 |
quad-xx | 69.18795678 |
quad-xy | -4.40296910 |
quad-xz | 0.61506845 |
quad-yy | -35.08801126 |
quad-yz | 0.43304359 |
quad-zz | -34.09994553 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.03224 |
Factor | |
---|---|
Cpu | 206.82 |
System | 3.30 |
Elapsed | 396.89 |