GENERAL INFO
| Title: | /W2-Substrate-Assisted-Mech/W2-0wat W2O8H4-pNPP-products |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195276 |
| Program: | ADF 2019 |
| Author: | Sanchez-Gonzalez, Angel |
| Formula: | C6H10NO15PW2 |
| 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 | -199.5449 | eV |
| Kinetic Energy | 197.4914 | eV |
| Coulomb (Steric+OrbInt) Energy | -7.3960 | eV |
| XC Energy | -221.1160 | eV |
| Solvation | -8.0711 | eV |
| Dispersion Energy | -1.8841 | eV |
| Total Bonding Energy | -240.5207 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000017218 |
| Orthogonalized Fragments: | 0.00076830793666 |
| SCF: | 0.00122022062907 |
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 |
|---|---|---|---|---|---|
| -75.69049526 | -107.55118644 | -87.12888828 | 5.69054808 | -37.57228616 | 69.99994718 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 5.361246 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.663 | 36.032 | 100.488 | 182.183 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 139.379 | 141.156 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 97.538 | 103.499 | |
| G (kJ.mol-1 // kcal.mol-1) | -22840.9 // -5459.1 |
Timing
| Factor | |
|---|---|
| Cpu | 11317.58 |
| System | 85.95 |
| Elapsed | 11422.61 |
Report data
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