Title: | /MainMechanism/Ti TS1 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35389 |
Program: | ADF 2016 |
Author: | Garay Ruiz, Diego |
Formula: | C45H53NO6Ti |
Calculation type: | Transition state (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 | -519.2202 | eV |
Kinetic Energy | 588.3669 | eV |
Coulomb (Steric+OrbInt) Energy | -123.6058 | eV |
XC Energy | -603.5688 | eV |
Solvation | -0.2850 | eV |
Dispersion Energy | -2.8024 | eV |
Total Bonding Energy | -661.1153 | eV |
Sum-of-Fragments: | 0.00000000010559 |
Orthogonalized Fragments: | 0.00010750426359 |
SCF: | 0.00023311483913 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-13.81565917 | 5.38875470 | 13.40745015 | 16.15603739 | -5.06965023 | -2.34037822 |
Zero-point | 23.132578 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 45.729 | 39.147 | 193.330 | 278.207 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 563.341 | 565.118 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 197.474 | 203.436 | |
G (kJ.mol-1 // kcal.mol-1) | -61768 // -14762.9 |
Factor | |
---|---|
Cpu | 230494.25 |
System | 2858.14 |
Elapsed | 234532.72 |