Title: | Complex_14_HS_bp86 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1200 |
Program: | ADF 2013 |
Author: | Vlahovic, Filip |
Formula: | C 21 H 48 Fe 1 N 10 O 1 |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 2 |
Multiplicity: | 5 |
Spin polarization: | 4 |
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 | -349.1129 | eV |
Kinetic Energy | 363.5946 | eV |
Coulomb (Steric+OrbInt) Energy | -41.0947 | eV |
XC Energy | -414.6630 | eV |
Solvation | -5.3710 | eV |
Dispersion Energy | -4.2858 | eV |
Total Bonding Energy | -450.9328 | eV |
Sum-of-Fragments: | 0.00003691174224 |
Orthogonalized Fragments: | 0.00188900428101 |
SCF: | 0.00052781745573 |
quad-xx | 13.44823298 |
quad-xy | 0.09414790 |
quad-xz | -0.08019340 |
quad-yy | 13.01379249 |
quad-yz | 0.01915484 |
quad-zz | -26.46202548 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.02739 |
Factor | |
---|---|
Cpu | 236.60 |
System | 3.21 |
Elapsed | 240.53 |