Title: | ts_ts2-ic-sty_2_5_1246485_out |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4849 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C24H43FeN5O |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( 4. 2. 1 ) |
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 |
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 | -312.2363 | eV |
Kinetic Energy | 405.7925 | eV |
Coulomb (Steric+OrbInt) Energy | -123.1598 | eV |
XC Energy | -369.0243 | eV |
Solvation | -5.7062 | eV |
Dispersion Energy | -5.6214 | eV |
Total Bonding Energy | -409.9555 | eV |
Sum-of-Fragments: | 0.00000000361933 |
Orthogonalized Fragments: | 0.00050438892297 |
SCF: | 0.00053473910717 |
quad-xx | 38.85271213 |
quad-xy | -6.85031333 |
quad-xz | -12.37063331 |
quad-yy | -22.58194876 |
quad-yz | 2.52636716 |
quad-zz | -16.27076337 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.09904 |
Factor | |
---|---|
Cpu | 1760.67 |
System | 11.28 |
Elapsed | 1784.12 |