GENERAL INFO
| Title: | positivemodel_CH3COO |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1737 |
| Program: | ADF 2012 |
| Author: | Melgar, Dolores |
| Formula: | C 2 H 19 Mo 14 O 48 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Relativistic Corrections : | scalar (ZORA,SAPA) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 5 |
| 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 |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| 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-10 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -18.5671 | eV |
| Kinetic Energy | -0.2812 | eV |
| Coulomb (Steric+OrbInt) Energy | 9.7857 | eV |
| XC Energy | -4.3083 | eV |
| Solvation | -35.2132 | eV |
| Total Bonding Energy | -48.5840 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00476436148604 |
| Orthogonalized Fragments: | 0.00482672436655 |
| SCF: | 0.00482549601145 |
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 |
|---|---|---|---|---|---|
| -320.32713420 | -357.09291608 | -188.14203715 | -776.71620823 | -552.93207216 | 1097.04334244 |
Timing
| Factor | |
|---|---|
| Cpu | 463.28 |
| System | 5.74 |
| Elapsed | 471.38 |
Input file
Report data
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