GENERAL INFO
| Title: | /No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules p-NphenPhos-Ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195319 |
| Program: | ADF 2018 |
| Author: | Sanchez-Gonzalez, Angel |
| Formula: | C6H6NO7P |
| Calculation type: | Transition state (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -2 |
| Multiplicity: | 1 |
Solvation input
| 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 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -122.6354 | eV |
| Kinetic Energy | 119.8546 | eV |
| Coulomb (Steric+OrbInt) Energy | 11.3690 | eV |
| XC Energy | -142.4018 | eV |
| Solvation | -8.5153 | eV |
| Dispersion Energy | -0.6022 | eV |
| Total Bonding Energy | -142.9311 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000007446 |
| Orthogonalized Fragments: | 0.00045929263038 |
| SCF: | 0.00082517140084 |
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -95.93855167 | 1.20177965 | 11.87896744 | 45.60615041 | 1.87747686 | 50.33240126 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.427734 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 42.265 | 32.687 | 46.367 | 121.319 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 86.165 | 87.943 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 46.718 | 52.680 | |
| G (kJ.mol-1 // kcal.mol-1) | -13571.7 // -3243.7 |
Timing
| Factor | |
|---|---|
| Cpu | 9555.50 |
| System | 337.81 |
| Elapsed | 10594.97 |
Report data
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