Title: | V_Int0_Displ |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/66292 |
Program: | ADF 2016 |
Author: | Garay Ruiz, Diego |
Formula: | C30H41N2O6V |
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 |
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 | -378.7760 | eV |
Kinetic Energy | 436.3825 | eV |
Coulomb (Steric+OrbInt) Energy | -98.9550 | eV |
XC Energy | -446.7358 | eV |
Solvation | -0.6933 | eV |
Dispersion Energy | -2.0458 | eV |
Total Bonding Energy | -490.8236 | eV |
Sum-of-Fragments: | 0.00000000008060 |
Orthogonalized Fragments: | 0.00007826360439 |
SCF: | 0.00018141722098 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
9.79428930 | 31.12359283 | 27.43214024 | 14.22164848 | -20.98237247 | -24.01593777 |
Zero-point | 17.541355 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 44.939 | 37.562 | 154.868 | 237.368 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 428.334 | 430.112 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 153.472 | 159.434 | |
G (kJ.mol-1 // kcal.mol-1) | -45851.3 // -10958.7 |