Title: | ts_sc-CH_2_3_2220186_out |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4876 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C22H45FeN5O |
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 | -299.2329 | eV |
Kinetic Energy | 393.7855 | eV |
Coulomb (Steric+OrbInt) Energy | -125.3843 | eV |
XC Energy | -357.0419 | eV |
Solvation | -5.9947 | eV |
Dispersion Energy | -5.9240 | eV |
Total Bonding Energy | -399.7923 | eV |
Sum-of-Fragments: | 0.00000000345843 |
Orthogonalized Fragments: | 0.00047485738717 |
SCF: | 0.00047751088513 |
quad-xx | 30.33182374 |
quad-xy | 0.66149152 |
quad-xz | -1.20098844 |
quad-yy | -16.00273422 |
quad-yz | 0.05238010 |
quad-zz | -14.32908953 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.39794 |
Factor | |
---|---|
Cpu | 989.51 |
System | 9.13 |
Elapsed | 1001.56 |