Title: | sp_opbe_c2_2_1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1604 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C18H39FeN3O |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( OPTX PBEc ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 2 |
Multiplicity: | 1 |
Spin polarization: | 0 |
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 | -246.8358 | eV |
Kinetic Energy | 294.5107 | eV |
Coulomb (Steric+OrbInt) Energy | -74.7645 | eV |
XC Energy | -301.2493 | eV |
Solvation | -6.3232 | eV |
Total Bonding Energy | -334.6621 | eV |
Sum-of-Fragments: | 0.00000000009368 |
Orthogonalized Fragments: | 0.00027104568537 |
SCF: | 0.00031981597410 |
quad-xx | 10.49193362 |
quad-xy | 0.01252641 |
quad-xz | -0.00703280 |
quad-yy | 10.50243691 |
quad-yz | -0.01138815 |
quad-zz | -20.99437052 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | 0.00000 |
Factor | |
---|---|
Cpu | 886.53 |
System | 4.78 |
Elapsed | 891.98 |