Title: | opt_Cl_Cr_monomer_DMF_-1_4 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4442 |
Program: | ADF 2019 |
Author: | Martins, Frederico |
Formula: | C20H12ClCrN4 |
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) | 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 | -247.8377 | eV |
Kinetic Energy | 241.6923 | eV |
Coulomb (Steric+OrbInt) Energy | -7.1521 | eV |
XC Energy | -259.1676 | eV |
Solvation | -2.6581 | eV |
Dispersion Energy | -0.8921 | eV |
Total Bonding Energy | -276.0154 | eV |
Sum-of-Fragments: | 0.00000000025241 |
Orthogonalized Fragments: | 0.00024612967042 |
SCF: | 0.00041385490761 |
quad-xx | 12.88194104 |
quad-xy | 12.80416324 |
quad-xz | 0.91541594 |
quad-yy | 18.99244976 |
quad-yz | 1.52939010 |
quad-zz | -31.87439080 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.07070 |
Factor | |
---|---|
Cpu | 881.90 |
System | 3.44 |
Elapsed | 888.24 |