Title: | opt_CN_Cr_monomer_DMF_0_1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4363 |
Program: | ADF 2019 |
Author: | Martins, Frederico |
Formula: | C21H12CrN5 |
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: | 2 |
Spin polarization: | 1 |
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 | -262.3365 | eV |
Kinetic Energy | 250.0047 | eV |
Coulomb (Steric+OrbInt) Energy | -9.6358 | eV |
XC Energy | -261.3865 | eV |
Solvation | -1.1726 | eV |
Dispersion Energy | -0.8887 | eV |
Total Bonding Energy | -285.4153 | eV |
Sum-of-Fragments: | 0.00000000005873 |
Orthogonalized Fragments: | 0.00026315135702 |
SCF: | 0.00042615880427 |
quad-xx | 34.92181299 |
quad-xy | 19.91884254 |
quad-xz | -2.02347612 |
quad-yy | 29.55801969 |
quad-yz | -1.76806275 |
quad-zz | -64.47983268 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.75000 | 1.75317 |
Factor | |
---|---|
Cpu | 2860.54 |
System | 112.05 |
Elapsed | 2981.30 |