GENERAL INFO
| Title: | /Wells_Dawson/W/X=P/Qmodel3_MDC_TZP Qmodel3_MDC_TZP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/110139 |
| Program: | ADF 2019 |
| Author: | Segado, Mireia |
| Formula: | O62P2W18 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | -6 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.40000 | Å |
| Dielectric Constant (EPSL) | 78.40000 | |
| 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 | -651.9769 | eV |
| Kinetic Energy | 18416.3661 | eV |
| Coulomb (Steric+OrbInt) Energy | -28054.4257 | eV |
| XC Energy | 225.6417 | eV |
| Solvation | -334.6866 | eV |
| Total Bonding Energy | -10399.0815 | eV |
MOs Energies
Orbital Energies, all Irreps
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -971.90643740 | -433.78967000 | -6.12266452 | -140.54016754 | 4.45805542 | 1112.44660494 |
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