GENERAL INFO
| Title: | H2P2Tc4W20O79_SP14 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108224 |
| Program: | AMS 2021.101 |
| Author: | Hosseini, Farzaneh |
| Formula: | H2O79P2Tc4W20 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -14 |
| Multiplicity: | 15 |
| Spin polarization: | 14 |
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: | 3345.49225219 | |
| COSMO surface volume: | 9005.92329947 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -815.164597 | eV |
| Kinetic Energy | 913.393900 | eV |
| Coulomb (Steric+OrbInt) Energy | 31.585787 | eV |
| XC Energy | -1175.839968 | eV |
| Solvation | -177.282183 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -1223.307069 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000138272 |
| Orthogonalized Fragments: | 0.00101288984133 |
| SCF: | 0.00040452027749 |
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 |
|---|---|---|---|
| -9.56151230 | -0.02228889 | -2.31821840 | 2.318326 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1736.62223353 | 0.62055283 | 21.11812857 | 894.32000317 | -0.06605459 | 842.30223036 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 56.00000000 | 56.15248625 |
Timing
| Factor | |
|---|---|
| Cpu | 70662.20011100 |
| System | 1215.10393900 |
| Elapsed | 72261.62791109 |
Input file
Report data
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