Title: | ts_ic-cyclohex_2_5_2219600_out |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4903 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C22H47FeN5O |
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 | -297.1850 | eV |
Kinetic Energy | 402.4557 | eV |
Coulomb (Steric+OrbInt) Energy | -136.7490 | eV |
XC Energy | -364.6140 | eV |
Solvation | -5.8861 | eV |
Dispersion Energy | -5.7932 | eV |
Total Bonding Energy | -407.7716 | eV |
Sum-of-Fragments: | 0.00000000345857 |
Orthogonalized Fragments: | 0.00048281151579 |
SCF: | 0.00046614542287 |
quad-xx | 41.63299875 |
quad-xy | -2.21983860 |
quad-xz | 2.36345581 |
quad-yy | -20.97963459 |
quad-yz | -0.03692122 |
quad-zz | -20.65336416 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.46057 |
Factor | |
---|---|
Cpu | 735.72 |
System | 7.44 |
Elapsed | 745.44 |