GENERAL INFO
| Title: | Na2O76Si2Tc2W20_triplet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108187 |
| Program: | AMS 2023.101 |
| Author: | Hosseini, Farzaneh |
| Formula: | Na2O76Si2Tc2W20 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(I) |
MOLECULAR INFO
| Charge: | -14 |
| 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: | 3162.21918609 | |
| COSMO surface volume: | 10174.16057423 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -727.080162 | eV |
| Kinetic Energy | 612.759670 | eV |
| Coulomb (Steric+OrbInt) Energy | 186.504270 | eV |
| XC Energy | -783.694676 | eV |
| Solvation | -177.346130 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -888.857027 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000093097 |
| Orthogonalized Fragments: | 0.00296914150010 |
| SCF: | 0.00109844674690 |
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 648.90775650 | -10.91661052 | -55.04587093 | 560.93556147 | -31.04932203 | -1209.84331797 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000000 | 2.00630679 |
Timing
| Factor | |
|---|---|
| Cpu | 3003.27169200 |
| System | 108.73079500 |
| Elapsed | 3399.76591587 |
Input file
Report data
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