GENERAL INFO
| Title: | 4C7SFL-OH |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29824 |
| Program: | ADF 2016 |
| Author: | Espiñeira, Paula |
| Formula: | C14H8O6Na2S |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
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-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -194.0775 | eV |
| Kinetic Energy | 165.0451 | eV |
| Coulomb (Steric+OrbInt) Energy | 25.3424 | eV |
| XC Energy | -199.4213 | eV |
| Solvation | -2.5689 | eV |
| Dispersion Energy | -0.5711 | eV |
| Total Bonding Energy | -206.2513 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000003442 |
| Orthogonalized Fragments: | 0.00006065469528 |
| SCF: | 0.00006463675993 |
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 |
|---|---|---|---|---|---|
| -2.80511382 | -50.27323548 | 33.22580774 | 67.72795723 | -29.25847870 | -64.92284341 |
Report data
This HTML file
