GENERAL INFO
| Title: | /M06L/Mo Mo09O38-16H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93740 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H16Mo9O38 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( M06-L == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | -6 |
| 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 | -283.8299 | eV |
| Kinetic Energy | 391.1343 | eV |
| Coulomb (Steric+OrbInt) Energy | -157.5818 | eV |
| XC Energy | -393.8583 | eV |
| Solvation | -41.0749 | eV |
| Total Bonding Energy | -485.2106 | eV |
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 |
|---|---|---|---|
| 88.63750729 | -107.22775565 | -78.62324070 | 159.79991633 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 77.89719238 | 373.32477591 | 165.14574416 | -355.46408432 | -389.29444198 | 277.56689194 |
Timing
| Factor | |
|---|---|
| Cpu | 1900.64 |
| System | 24.60 |
| Elapsed | 1941.60 |
Report data
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