GENERAL INFO
| Title: | /Chemisorbed-model Open-shell_Triplet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116294 |
| Program: | AMS 2021.101 |
| Author: | Hosseini, Farzaneh: Bo, Carles: Solé Daura, Albert |
| Formula: | H40Mo28O46PS69W12 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -1 |
| Multiplicity: | 3 |
| Spin polarization: | 2 |
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: | 5536.73424139 | |
| COSMO surface volume: | 22034.52415527 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1260.661754 | eV |
| Kinetic Energy | 1150.034020 | eV |
| Coulomb (Steric+OrbInt) Energy | -140.876844 | eV |
| XC Energy | -998.915114 | eV |
| Solvation | -15.304045 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -1265.723732 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000001555755 |
| Orthogonalized Fragments: | 0.00139050240071 |
| SCF: | 0.00154241873978 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -47.91515198 | 34.03411596 | 32.29063525 | 46.914882 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 260.47723899 | -70.44357676 | -249.76687691 | 375.93621402 | 387.88506883 | -636.41345300 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000000 | 2.01227560 |
Timing
| Factor | |
|---|---|
| Cpu | 574044.91556500 |
| System | 6307.25417800 |
| Elapsed | 602874.62629390 |
Input file
Report data
This HTML file
