GENERAL INFO
| Title: | /B3LYP/W W02O07-0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94041 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O7W2 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
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 | -59.5943 | eV |
| Kinetic Energy | 93.5493 | eV |
| Coulomb (Steric+OrbInt) Energy | -33.6637 | eV |
| XC Energy | -92.7318 | eV |
| Solvation | -7.5822 | eV |
| Total Bonding Energy | -100.0227 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000010711 |
| Orthogonalized Fragments: | 0.00007590652698 |
| SCF: | 0.00010133091591 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.47325620 | -43.70863947 | -35.07432664 | 56.41415248 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 135.32160347 | 27.25474079 | 32.32040254 | -107.91364725 | -150.40777671 | -27.40795622 |
Timing
| Factor | |
|---|---|
| Cpu | 56.88 |
| System | 5.20 |
| Elapsed | 79.73 |
Report data
This HTML file
