GENERAL INFO
| Title: | Cs_Tc(IV)_MD |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108184 |
| Program: | AMS 2021.101 |
| Author: | Hosseini, Farzaneh |
| Formula: | H2Cs2O79P2Tc4W20 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -8 |
| Multiplicity: | 7 |
| Spin polarization: | 6 |
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: | 3516.11210329 | |
| COSMO surface volume: | 11401.54179922 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -777.529060 | eV |
| Kinetic Energy | 543.764356 | eV |
| Coulomb (Steric+OrbInt) Energy | 156.563561 | eV |
| XC Energy | -780.837890 | eV |
| Solvation | -56.434510 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -914.473538 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000119133 |
| Orthogonalized Fragments: | 0.00116075272072 |
| SCF: | 0.00035565765328 |
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 |
|---|---|---|---|
| 55.97770883 | -80.26015173 | -87.86788653 | 119.006124 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -38.85309992 | 1179.57629767 | 1638.78091024 | 328.67087765 | -1574.66093813 | -289.81777773 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 12.00000000 | 14.09130139 |
Timing
| Factor | |
|---|---|
| Cpu | 74386.57287000 |
| System | 840.84854900 |
| Elapsed | 78486.48728800 |
Input file
Report data
This HTML file
