GENERAL INFO
| Title: | /No-Catalysis-Solvent-Assisted-Mech p-NphenPhos-Prod-SolvAs+4wat |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195320 |
| Program: | ADF 2019 |
| Author: | Sanchez-Gonzalez, Angel |
| Formula: | C6H14NO11P |
| 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 | -154.2649 | eV |
| Kinetic Energy | 173.4962 | eV |
| Coulomb (Steric+OrbInt) Energy | -19.2609 | eV |
| XC Energy | -193.6151 | eV |
| Solvation | -7.4915 | eV |
| Dispersion Energy | -1.0490 | eV |
| Total Bonding Energy | -202.1852 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000011412 |
| Orthogonalized Fragments: | 0.00054170487662 |
| SCF: | 0.00122448467077 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -258.57411118 | -137.81199458 | 66.42962399 | 134.75354859 | 18.48461060 | 123.82056259 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 6.047206 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.062 | 34.947 | 91.613 | 169.622 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 152.488 | 154.265 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 78.316 | 84.278 | |
| G (kJ.mol-1 // kcal.mol-1) | -19071.6 // -4558.2 |
Timing
| Factor | |
|---|---|
| Cpu | 26352.48 |
| System | 424.01 |
| Elapsed | 30171.39 |
Report data
This HTML file
