GENERAL INFO
| Title: | Cs_Tc(IV)_HS |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108183 |
| 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: | 13 |
| Spin polarization: | 12 |
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: | 3512.41124499 | |
| COSMO surface volume: | 11344.66273808 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -777.223566 | eV |
| Kinetic Energy | 549.168237 | eV |
| Coulomb (Steric+OrbInt) Energy | 152.039818 | eV |
| XC Energy | -781.817185 | eV |
| Solvation | -56.260874 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -914.093581 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000119124 |
| Orthogonalized Fragments: | 0.00115830182919 |
| SCF: | 0.00036116980688 |
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 |
|---|---|---|---|
| 56.69185000 | -79.70784162 | -87.25930195 | 118.184287 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -68.10684933 | 1195.93893411 | 1651.63691709 | 339.86385905 | -1551.59774765 | -271.75700972 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 42.00000000 | 42.05248232 |
Timing
| Factor | |
|---|---|
| Cpu | 69797.03004100 |
| System | 748.18275800 |
| Elapsed | 73679.53356409 |
Input file
Report data
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