Title: | Ti_TS1 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/66256 |
Program: | ADF |
Author: | Garay Ruiz, Diego |
Formula: | C27H33NO6Ti |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Temperature | 298.150000 K |
Pressure | 1.000000 atm |
Charge: | 0 |
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 | -336.5861 | eV |
Kinetic Energy | 376.2498 | eV |
Coulomb (Steric+OrbInt) Energy | -74.0349 | eV |
XC Energy | -388.1560 | eV |
Solvation | -0.4153 | eV |
Dispersion Energy | -1.6420 | eV |
Total Bonding Energy | -424.5844 | eV |
Sum-of-Fragments: | 0.00000000009206 |
Orthogonalized Fragments: | 0.00007109847879 |
SCF: | 0.00014743477894 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-7.02502118 | 4.33137216 | 11.38933751 | 11.50314708 | -4.96068781 | -4.47812589 |
Zero-point | 14.425806 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 44.605 | 36.779 | 145.456 | 226.840 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 354.450 | 356.228 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 136.616 | 142.578 | |
G (kJ.mol-1 // kcal.mol-1) | -39756.2 // -9502 |