GENERAL INFO
| Title: | /BP86/Mo Mo07O24-1H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94401 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo7O24 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | -5 |
| 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 | -180.1578 | eV |
| Kinetic Energy | 243.3337 | eV |
| Coulomb (Steric+OrbInt) Energy | -93.4284 | eV |
| XC Energy | -210.1937 | eV |
| Solvation | -34.1281 | eV |
| Total Bonding Energy | -274.5743 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000055321 |
| Orthogonalized Fragments: | 0.00029771262523 |
| SCF: | 0.00011863531657 |
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 |
|---|---|---|---|
| -116.14830408 | -129.76001256 | -219.84820616 | 280.46626027 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 622.82218083 | -709.28303073 | -1215.44116162 | 348.12095275 | -1321.98643140 | -970.94313358 |
Timing
| Factor | |
|---|---|
| Cpu | 105.25 |
| System | 10.86 |
| Elapsed | 120.75 |
Report data
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