Title: | ts_sc-t-stilbene_2_3_2219508_out |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4860 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C30H47FeN5O |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( 4. 2. 1 ) |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 2 |
Multiplicity: | 3 |
Spin polarization: | 2 |
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 | -373.8868 | eV |
Kinetic Energy | 470.6878 | eV |
Coulomb (Steric+OrbInt) Energy | -132.1983 | eV |
XC Energy | -427.4858 | eV |
Solvation | -5.9409 | eV |
Dispersion Energy | -6.8501 | eV |
Total Bonding Energy | -475.6741 | eV |
Sum-of-Fragments: | 0.00000000410531 |
Orthogonalized Fragments: | 0.00058200235221 |
SCF: | 0.00063653444427 |
quad-xx | 22.22626992 |
quad-xy | 10.94078633 |
quad-xz | -1.77117588 |
quad-yy | -4.76710208 |
quad-yz | 0.68758696 |
quad-zz | -17.45916785 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.66186 |
Factor | |
---|---|
Cpu | 1271.98 |
System | 19.59 |
Elapsed | 1301.88 |