Title: | Complex_4_HS_bp86 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1210 |
Program: | ADF 2013 |
Author: | Vlahovic, Filip |
Formula: | C 14 H 32 Fe 1 N 4 O 2 |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
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) | 3.05000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
Dielectric Constant (EPSL) | 26.50000 | |
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 | -212.9411 | eV |
Kinetic Energy | 226.9673 | eV |
Coulomb (Steric+OrbInt) Energy | -31.1207 | eV |
XC Energy | -268.0100 | eV |
Solvation | -2.2373 | eV |
Dispersion Energy | -2.8056 | eV |
Total Bonding Energy | -290.1474 | eV |
Sum-of-Fragments: | 0.00003320921550 |
Orthogonalized Fragments: | 0.00107595542887 |
SCF: | 0.00033219123446 |
quad-xx | 14.59277587 |
quad-xy | 2.13821266 |
quad-xz | 0.02871088 |
quad-yy | 11.45789359 |
quad-yz | 0.00123186 |
quad-zz | -26.05066947 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 8.75000 | 8.75937 |
Factor | |
---|---|
Cpu | 52.75 |
System | 1.24 |
Elapsed | 56.42 |