GENERAL INFO
| Title: | /No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules P-NphenPhos-Reac-altConform |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195317 |
| 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 |
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 | -123.5590 | eV |
| Kinetic Energy | 122.4261 | eV |
| Coulomb (Steric+OrbInt) Energy | 9.0630 | eV |
| XC Energy | -143.1620 | eV |
| Solvation | -8.4006 | eV |
| Dispersion Energy | -0.6001 | eV |
| Total Bonding Energy | -144.2326 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000007428 |
| Orthogonalized Fragments: | 0.00045102336174 |
| SCF: | 0.00083809860328 |
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -83.84553046 | 46.28898327 | 4.00263114 | 45.64095416 | -6.53644204 | 38.20457630 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.468757 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 42.265 | 32.872 | 47.244 | 122.381 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 87.097 | 88.875 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 46.362 | 52.323 | |
| G (kJ.mol-1 // kcal.mol-1) | -13694.7 // -3273.1 |
Timing
| Factor | |
|---|---|
| Cpu | 9546.81 |
| System | 715.91 |
| Elapsed | 11392.36 |
Report data
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