GENERAL INFO
| Title: | /B3LYP/PMo P01Mo03O13-2H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93832 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo3O13P |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | -1 |
| 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 | -115.6891 | eV |
| Kinetic Energy | 158.9334 | eV |
| Coulomb (Steric+OrbInt) Energy | -61.4348 | eV |
| XC Energy | -155.6807 | eV |
| Solvation | -2.4367 | eV |
| Total Bonding Energy | -176.3078 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000025456 |
| Orthogonalized Fragments: | 0.00017407219069 |
| SCF: | 0.00008961436836 |
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 |
|---|---|---|---|
| 1.61305442 | 0.21591323 | 1.24146725 | 2.04690108 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -7.97686062 | -1.97971097 | 7.03603934 | 6.60159605 | -5.39253236 | 1.37526457 |
Timing
| Factor | |
|---|---|
| Cpu | 74.72 |
| System | 7.34 |
| Elapsed | 83.81 |
Report data
This HTML file
