Title: | opt_ic-cons_2_3_2219332_out |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4932 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C16H35FeN5O |
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 | -235.4151 | eV |
Kinetic Energy | 305.7236 | eV |
Coulomb (Steric+OrbInt) Energy | -95.1652 | eV |
XC Energy | -276.6439 | eV |
Solvation | -6.2634 | eV |
Dispersion Energy | -4.6926 | eV |
Total Bonding Energy | -312.4567 | eV |
Sum-of-Fragments: | 0.00000000297191 |
Orthogonalized Fragments: | 0.00043119316841 |
SCF: | 0.00038073423647 |
quad-xx | 1.28858239 |
quad-xy | -0.56734497 |
quad-xz | 3.46899036 |
quad-yy | -0.67720869 |
quad-yz | 0.31848443 |
quad-zz | -0.61137371 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.03669 |
Factor | |
---|---|
Cpu | 479.77 |
System | 4.11 |
Elapsed | 485.22 |