Title: | /No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules p-NphenPhos-Prod |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195316 |
Program: | ADF 2018 |
Author: | Sanchez-Gonzalez, Angel |
Formula: | C6H6NO7P |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Temperature | 298.150000 K |
Pressure | 1.000000 atm |
Charge: | -2 |
Multiplicity: | 1 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 1.93000 | Å |
Dielectric Constant (EPSL) | 78.39000 | |
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 | -123.2900 | eV |
Kinetic Energy | 123.2276 | eV |
Coulomb (Steric+OrbInt) Energy | 7.7574 | eV |
XC Energy | -143.1531 | eV |
Solvation | -8.1647 | eV |
Dispersion Energy | -0.6196 | eV |
Total Bonding Energy | -144.2424 | eV |
Sum-of-Fragments: | 0.00000000007407 |
Orthogonalized Fragments: | 0.00045014692432 |
SCF: | 0.00084562452903 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-39.95819993 | 16.47183277 | -13.01637221 | -7.64722596 | -6.45108185 | 47.60542589 |
Zero-point | 3.448057 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 42.265 | 32.911 | 52.382 | 127.558 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 86.917 | 88.694 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 46.748 | 52.709 | |
G (kJ.mol-1 // kcal.mol-1) | -13702.8 // -3275.1 |
Factor | |
---|---|
Cpu | 9449.42 |
System | 327.29 |
Elapsed | 10410.11 |