Title: | opt_CN_Os_monomer_DMF_-1_0 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4344 |
Program: | ADF 2019 |
Author: | Martins, Frederico |
Formula: | C21H12N5Os |
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: | 1 |
Spin polarization: | 0 |
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 | -272.3220 | eV |
Kinetic Energy | 239.9596 | eV |
Coulomb (Steric+OrbInt) Energy | 20.8118 | eV |
XC Energy | -274.8784 | eV |
Solvation | -3.0970 | eV |
Dispersion Energy | -1.0430 | eV |
Total Bonding Energy | -290.5689 | eV |
Sum-of-Fragments: | 0.00000000003241 |
Orthogonalized Fragments: | 0.00031879371222 |
SCF: | 0.00048061498334 |
quad-xx | 42.06854164 |
quad-xy | 4.22077856 |
quad-xz | 4.39226360 |
quad-yy | 3.31773861 |
quad-yz | 0.83759193 |
quad-zz | -45.38628025 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | -0.00000 |
Factor | |
---|---|
Cpu | 802.40 |
System | 3.32 |
Elapsed | 809.16 |