Title: | /MainMechanism/Ti Int5 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35384 |
Program: | ADF 2016 |
Author: | Garay Ruiz, Diego |
Formula: | C38H47NO5STi |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Temperature | 298.150000 K |
Pressure | 1.000000 atm |
Charge: | 0 |
Multiplicity: | 1 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 3.17000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
Dielectric Constant (EPSL) | 4.80000 | |
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 | -451.0374 | eV |
Kinetic Energy | 512.3720 | eV |
Coulomb (Steric+OrbInt) Energy | -108.1146 | eV |
XC Energy | -525.8392 | eV |
Solvation | -0.4646 | eV |
Dispersion Energy | -2.4983 | eV |
Total Bonding Energy | -575.5821 | eV |
Sum-of-Fragments: | 0.00000000009827 |
Orthogonalized Fragments: | 0.00010945229083 |
SCF: | 0.00021023882870 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-15.30468778 | 14.45744581 | 11.59477177 | 12.74428276 | 6.92180813 | 2.56040502 |
Zero-point | 20.256678 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 45.420 | 38.370 | 190.933 | 274.723 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 495.793 | 497.570 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 181.927 | 187.889 | |
G (kJ.mol-1 // kcal.mol-1) | -53793.6 // -12857 |
Factor | |
---|---|
Cpu | 244002.89 |
System | 1449.73 |
Elapsed | 258083.79 |