Title: | opt_Os_monomer_DMF_0_4 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4417 |
Program: | ADF 2019 |
Author: | Martins, Frederico |
Formula: | C20H12N4Os |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 0 |
Multiplicity: | 5 |
Spin polarization: | 4 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 3.13000 | Å |
Dielectric Constant (EPSL) | 37.00000 | |
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 | -253.5168 | eV |
Kinetic Energy | 222.6545 | eV |
Coulomb (Steric+OrbInt) Energy | 17.9543 | eV |
XC Energy | -252.9463 | eV |
Solvation | -0.4493 | eV |
Dispersion Energy | -0.8977 | eV |
Total Bonding Energy | -267.2014 | eV |
Sum-of-Fragments: | 0.00000000003011 |
Orthogonalized Fragments: | 0.00028139471339 |
SCF: | 0.00044728776194 |
quad-xx | 26.86533927 |
quad-xy | 1.76807207 |
quad-xz | 0.94392317 |
quad-yy | 3.65619562 |
quad-yz | 0.15181616 |
quad-zz | -30.52153488 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.01802 |
Factor | |
---|---|
Cpu | 955.96 |
System | 3.66 |
Elapsed | 963.01 |