GENERAL INFO
| Title: | 3ts_u2o4_4py_wa |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/24035 |
| Program: | ADF 2016 |
| Author: | Petrus, Enric |
| Formula: | C20H24N6O13U2 |
| Calculation type: | Transition state (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) | 3.18000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| Dielectric Constant (EPSL) | 12.40000 | |
| 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 | -359.7448 | eV |
| Kinetic Energy | 392.4677 | eV |
| Coulomb (Steric+OrbInt) Energy | -78.3866 | eV |
| XC Energy | -379.9526 | eV |
| Solvation | -1.5955 | eV |
| Dispersion Energy | -1.6626 | eV |
| Total Bonding Energy | -428.8745 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000036803 |
| Orthogonalized Fragments: | 0.00024909599736 |
| SCF: | 0.00022101724853 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -108.55864281 | -3.67645425 | 82.39936352 | -7.27649671 | -5.49044460 | 115.83513952 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.00737 |
Report data
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