Title: | opt_CN_Cr_monomer_DMF_-1_4 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4360 |
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: | -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 | -259.5939 | eV |
Kinetic Energy | 253.5465 | eV |
Coulomb (Steric+OrbInt) Energy | -9.8584 | eV |
XC Energy | -270.0863 | eV |
Solvation | -2.6869 | eV |
Dispersion Energy | -0.8866 | eV |
Total Bonding Energy | -289.5655 | eV |
Sum-of-Fragments: | 0.00000000005868 |
Orthogonalized Fragments: | 0.00025907105636 |
SCF: | 0.00042604365661 |
quad-xx | 25.75906899 |
quad-xy | 11.11573414 |
quad-xz | -1.42341042 |
quad-yy | 15.15154719 |
quad-yz | -1.30552942 |
quad-zz | -40.91061617 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.05302 |
Factor | |
---|---|
Cpu | 931.58 |
System | 3.57 |
Elapsed | 941.89 |