Title: | Complex_13_IS_s12h |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1147 |
Program: | ADF 2013 |
Author: | Vlahovic, Filip |
Formula: | C 23 H 21 Fe 1 N 5 O 1 |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12h == Not Default == ) |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | C(S) |
Charge: | 2 |
Multiplicity: | 3 |
Spin polarization: | 2 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 2.76000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
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 | -315.0057 | eV |
Kinetic Energy | 391.0996 | eV |
Coulomb (Steric+OrbInt) Energy | -76.5943 | eV |
XC Energy | -401.1620 | eV |
Solvation | -5.9624 | eV |
Dispersion Energy | -1.3474 | eV |
Total Bonding Energy | -408.9722 | eV |
Sum-of-Fragments: | 0.00002451131181 |
Orthogonalized Fragments: | 0.00280042867762 |
SCF: | 0.00067391717932 |
quad-xx | 21.92820928 |
quad-xy | -6.61442587 |
quad-xz | 0.00000000 |
quad-yy | -34.93497248 |
quad-yz | 0.00000000 |
quad-zz | 13.00676321 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.02512 |
Factor | |
---|---|
Cpu | 2082.15 |
System | 68.93 |
Elapsed | 2157.24 |