GENERAL INFO
| Title: | P2W7-di-Prod1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33660 |
| Program: | ADF 2017 |
| Author: | Mateo, Ana |
| Formula: | C8H32B20N2O64P2Si2W17 |
| 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: |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.76000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| Dielectric Constant (EPSL) | 37.50000 | |
| 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 | -966.7149 | eV |
| Kinetic Energy | 997.3551 | eV |
| Coulomb (Steric+OrbInt) Energy | -30.8261 | eV |
| XC Energy | -998.5782 | eV |
| Solvation | -81.3913 | eV |
| Dispersion Energy | -24.1507 | eV |
| Total Bonding Energy | -1104.3061 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000122016 |
| Orthogonalized Fragments: | 0.00112185340680 |
| SCF: | 0.00130341502497 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -4339.73692902 | 1948.55900044 | -1289.65638034 | 1878.43213081 | 538.01826758 | 2461.30479820 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 18.943436 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 51.160 | 45.636 | 441.727 | 538.523 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 509.330 | 511.107 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 463.176 | 469.137 | |
| G (kJ.mol-1 // kcal.mol-1) | -105080.2 // -25114.8 |
Report data
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