Title: | cH_6Me2BPP-OH_opt |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1289 |
Program: | ADF 2017 |
Author: | Swart, Marcel |
Formula: | C34H41Fe2N6O7 |
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: | 1 |
Spin polarization: | 0 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 2.76000 | Å |
Dielectric Constant (EPSL) | 37.50000 | |
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 | -471.5072 | eV |
Kinetic Energy | 492.8528 | eV |
Coulomb (Steric+OrbInt) Energy | -53.6560 | eV |
XC Energy | -536.3610 | eV |
Solvation | -3.0266 | eV |
Dispersion Energy | -3.3255 | eV |
Total Bonding Energy | -575.0234 | eV |
Sum-of-Fragments: | 0.00000000019801 |
Orthogonalized Fragments: | 0.00010831280613 |
SCF: | 0.00009984489793 |
quad-xx | -21.27910792 |
quad-xy | 3.01104760 |
quad-xz | 118.93023051 |
quad-yy | 86.98700245 |
quad-yz | 2.55300331 |
quad-zz | -65.70789453 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | 4.62569 |
Factor | |
---|---|
Cpu | 1767.28 |
System | 170.74 |
Elapsed | 2010.00 |