GENERAL INFO
| Title: | /Chemisorbed-model Open-shell_Singlet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116295 |
| 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: | 1 |
| Spin polarization: | 0 |
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: | 5536.19637025 | |
| COSMO surface volume: | 22042.51055683 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1260.598024 | eV |
| Kinetic Energy | 1149.894566 | eV |
| Coulomb (Steric+OrbInt) Energy | -140.731188 | eV |
| XC Energy | -998.961702 | eV |
| Solvation | -15.330440 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -1265.726776 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000001555756 |
| Orthogonalized Fragments: | 0.00139062131884 |
| SCF: | 0.00154370773309 |
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 |
|---|---|---|---|
| -46.67322381 | 31.92724071 | 31.39724674 | 44.778743 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 229.26800850 | -226.77633466 | -371.01057737 | 413.09297538 | 536.24773340 | -642.36098388 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000000 | 1.00399028 |
Timing
| Factor | |
|---|---|
| Cpu | 823394.34693000 |
| System | 8479.24591900 |
| Elapsed | 865337.82294011 |
Input file
Report data
This HTML file
