Title: | /Method_validation_structures opt_Cl2_MoIV_porph_DMF_0_2 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4504 |
Program: | ADF 2019 |
Author: | Martins, Frederico |
Formula: | C20H12Cl2MoN4 |
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: | 3 |
Spin polarization: | 2 |
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 | -256.4495 | eV |
Kinetic Energy | 242.4363 | eV |
Coulomb (Steric+OrbInt) Energy | -6.7798 | eV |
XC Energy | -254.6437 | eV |
Solvation | -0.5926 | eV |
Dispersion Energy | -1.0471 | eV |
Total Bonding Energy | -277.0763 | eV |
Sum-of-Fragments: | 0.00000000045322 |
Orthogonalized Fragments: | 0.00026160537506 |
SCF: | 0.00042085636214 |
quad-xx | 33.24560828 |
quad-xy | 1.02635685 |
quad-xz | 0.64103247 |
quad-yy | 24.21189744 |
quad-yz | 0.59274561 |
quad-zz | -57.45750571 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.02472 |
Factor | |
---|---|
Cpu | 901.37 |
System | 3.52 |
Elapsed | 909.30 |