GENERAL INFO
| Title: | _Mo18O54(SO3)2__4-_B3LYP_Water_TZP_no |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312838 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | Mo18O60S2 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -4 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Water | |
| 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 | |
| COSMO surface area: | 2297.79123984 | |
| COSMO surface volume: | 6975.71437569 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -540.612887 | eV |
| Kinetic Energy | -294.014668 | eV |
| Coulomb (Steric+OrbInt) Energy | 713.661116 | eV |
| XC Energy | -651.060944 | eV |
| Solvation | -16.072304 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -788.099690 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000055451 |
| Orthogonalized Fragments: | 0.00304491934013 |
| SCF: | 0.00166683523602 |
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 |
|---|---|---|---|
| -0.04268051 | -0.00001648 | -0.00004693 | 0.000050 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 41.22591382 | 0.00001802 | 0.00018770 | 40.59560348 | -0.00003385 | -81.82151730 |
Timing
| Factor | |
|---|---|
| Cpu | 55358.47809200 |
| System | 933.48281400 |
| Elapsed | 56799.40729809 |
Input file
Report data
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