Title: | Ta_TS1_Or |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/66262 |
Program: | ADF 2016 |
Author: | Garay Ruiz, Diego |
Formula: | C29H38NO7Ta |
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 |
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 | -369.4534 | eV |
Kinetic Energy | 413.2227 | eV |
Coulomb (Steric+OrbInt) Energy | -81.8370 | eV |
XC Energy | -429.8831 | eV |
Solvation | -0.3673 | eV |
Dispersion Energy | -1.9959 | eV |
Total Bonding Energy | -470.3140 | eV |
Sum-of-Fragments: | 0.00000000006341 |
Orthogonalized Fragments: | 0.00008720078583 |
SCF: | 0.00017628468953 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-2.48625229 | 27.17282516 | 11.14194013 | -1.45277852 | -26.13592252 | 3.93903081 |
Zero-point | 16.337486 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 45.489 | 37.258 | 162.571 | 245.318 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 401.204 | 402.982 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 151.449 | 157.410 | |
G (kJ.mol-1 // kcal.mol-1) | -43995.9 // -10515.3 |