Title: | ts_sc-2sty_2_3_2219393_out |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4878 |
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: | 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 |
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 | -315.1385 | eV |
Kinetic Energy | 404.3732 | eV |
Coulomb (Steric+OrbInt) Energy | -119.0246 | eV |
XC Energy | -367.9040 | eV |
Solvation | -6.0547 | eV |
Dispersion Energy | -5.9414 | eV |
Total Bonding Energy | -409.6900 | eV |
Sum-of-Fragments: | 0.00000000361968 |
Orthogonalized Fragments: | 0.00053047207161 |
SCF: | 0.00052407219966 |
quad-xx | 25.71777145 |
quad-xy | 4.05135374 |
quad-xz | 7.05899952 |
quad-yy | -13.75140362 |
quad-yz | -0.08731651 |
quad-zz | -11.96636782 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.93978 |
Factor | |
---|---|
Cpu | 851.54 |
System | 8.55 |
Elapsed | 862.83 |