Title: | opt_c2_-1_6_inp |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3621 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C25H57FeN5Si3 |
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: | 6 |
Spin polarization: | 5 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 3.18000 | Å |
Dielectric Constant (EPSL) | 7.58000 | |
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 | -338.8969 | eV |
Kinetic Energy | 449.3143 | eV |
Coulomb (Steric+OrbInt) Energy | -143.6470 | eV |
XC Energy | -474.7346 | eV |
Solvation | -1.2990 | eV |
Dispersion Energy | -3.0223 | eV |
Total Bonding Energy | -512.2855 | eV |
Sum-of-Fragments: | 0.00000000034901 |
Orthogonalized Fragments: | 0.00057324510229 |
SCF: | 0.00052037897469 |
quad-xx | 4.51683670 |
quad-xy | -0.03399599 |
quad-xz | -0.10889839 |
quad-yy | 4.54624715 |
quad-yz | 0.02373326 |
quad-zz | -9.06308385 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 8.75000 | 8.76233 |
Factor | |
---|---|
Cpu | 4713.89 |
System | 9.86 |
Elapsed | 4740.50 |