Title: | opt_c1_1_5 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1611 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C19H39F3FeN3O3S |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 1 |
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 | -294.8927 | eV |
Kinetic Energy | 327.5826 | eV |
Coulomb (Steric+OrbInt) Energy | -50.8031 | eV |
XC Energy | -362.6343 | eV |
Solvation | -2.3311 | eV |
Dispersion Energy | -2.3786 | eV |
Total Bonding Energy | -385.4572 | eV |
Sum-of-Fragments: | 0.00000000032430 |
Orthogonalized Fragments: | 0.00045304928188 |
SCF: | 0.00039129476221 |
quad-xx | -7.01499519 |
quad-xy | -12.97778077 |
quad-xz | -0.22641535 |
quad-yy | 3.46703223 |
quad-yz | -1.08249977 |
quad-zz | 3.54796296 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.00949 |
Factor | |
---|---|
Cpu | 2670.40 |
System | 8.18 |
Elapsed | 2677.99 |