Title: | Complex_10_HS_s12h |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1150 |
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 ( S12h == 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 | -341.6835 | eV |
Kinetic Energy | 501.7767 | eV |
Coulomb (Steric+OrbInt) Energy | -157.8025 | eV |
XC Energy | -543.7656 | eV |
Solvation | -2.7166 | eV |
Dispersion Energy | -2.0677 | eV |
Total Bonding Energy | -546.2593 | eV |
Sum-of-Fragments: | 0.00002634490579 |
Orthogonalized Fragments: | 0.00189236614264 |
SCF: | 0.00056615716290 |
quad-xx | -36.12791691 |
quad-xy | 4.30135985 |
quad-xz | 4.35442893 |
quad-yy | 38.90929079 |
quad-yz | 48.64346208 |
quad-zz | -2.78137387 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.08316 |
Factor | |
---|---|
Cpu | 2679.64 |
System | 93.17 |
Elapsed | 2773.52 |