Title: | /2V/V2_Diol/Scan/Zoom Zoom |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6074 |
Program: | ADF 2016 |
Author: | González Fabra, Joan |
Formula: | C 44 H 30 Cl 12 N 2 O 10 V 2 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 1.93000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
Dielectric Constant (EPSL) | 78.39000 | |
COSMO equation is solved iteratively- | conjugate-gradient | |
Maximun of Iterations for Charges (NCIX) | 1000 | |
Criterion for Charge convergence (CCNV) | 1.0E-08 | |
Geometry-dependent empirical factor | 0.00000 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -591.7606 | eV |
Kinetic Energy | 556.4045 | eV |
Coulomb (Steric+OrbInt) Energy | -4.0686 | eV |
XC Energy | -592.0896 | eV |
Solvation | -1.0819 | eV |
Dispersion Energy | -3.8047 | eV |
Total Bonding Energy | -636.4009 | eV |
Sum-of-Fragments: | 0.00000000025808 |
Orthogonalized Fragments: | 0.00127128142808 |
SCF: | 0.00450927229126 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-52.13926860 | 18.41303615 | 18.15097609 | 55.46396581 | -27.01216276 | -3.32469721 |