Title: | Complex_10_HS_b3lyp |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1218 |
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 ( B3LYP == 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 | -334.7510 | eV |
Kinetic Energy | 494.0856 | eV |
Coulomb (Steric+OrbInt) Energy | -161.7945 | eV |
XC Energy | -503.1749 | eV |
Solvation | -2.8510 | eV |
Dispersion Energy | -3.1274 | eV |
Total Bonding Energy | -511.6131 | eV |
Sum-of-Fragments: | 0.00002635220501 |
Orthogonalized Fragments: | 0.00176065500954 |
SCF: | 0.00052154073760 |
quad-xx | 72.78182016 |
quad-xy | 9.94828925 |
quad-xz | -2.70766472 |
quad-yy | -35.76757398 |
quad-yz | 2.42114116 |
quad-zz | -37.01424618 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.05602 |
Factor | |
---|---|
Cpu | 2807.65 |
System | 113.93 |
Elapsed | 2922.59 |