Title: | Complex_11_IS_lda |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1189 |
Program: | ADF 2013 |
Author: | Vlahovic, Filip |
Formula: | C 16 H 35 Fe 1 N 5 O 1 |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( VWN ) |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
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 | -254.5813 | eV |
Kinetic Energy | 329.8053 | eV |
Coulomb (Steric+OrbInt) Energy | -92.7489 | eV |
XC Energy | -319.6433 | eV |
Solvation | -6.1395 | eV |
Total Bonding Energy | -343.3077 | eV |
Sum-of-Fragments: | 0.00002581788265 |
Orthogonalized Fragments: | 0.00132251010582 |
SCF: | 0.00041457620773 |
quad-xx | -0.85932825 |
quad-xy | 0.01956376 |
quad-xz | -0.08175943 |
quad-yy | -2.07862669 |
quad-yz | -0.16116544 |
quad-zz | 2.93795494 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.01460 |
Factor | |
---|---|
Cpu | 191.71 |
System | 4.91 |
Elapsed | 197.26 |