GENERAL INFO
| Title: | H2P2Tc4W20O79_SP12 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108226 |
| Program: | AMS 2021.101 |
| Author: | Hosseini, Farzaneh |
| Formula: | H2O79P2Tc4W20 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -10 |
| 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: | 3489.22018078 | |
| COSMO surface volume: | 10163.32232736 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -799.058858 | eV |
| Kinetic Energy | 765.975191 | eV |
| Coulomb (Steric+OrbInt) Energy | 3.102284 | eV |
| XC Energy | -813.092248 | eV |
| Solvation | -88.455659 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -931.529278 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000147974 |
| Orthogonalized Fragments: | 0.00099192272428 |
| SCF: | 0.00034650847764 |
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 |
|---|---|---|---|
| 86.46713390 | -86.85464670 | -158.23579788 | 180.505671 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -288.11356550 | 1126.44851350 | 2094.10956361 | 1466.16469428 | -2061.53841015 | -1178.05112877 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 42.00000000 | 42.05624775 |
Timing
| Factor | |
|---|---|
| Cpu | 52130.59395800 |
| System | 650.52865500 |
| Elapsed | 61777.74119782 |
Input file
Report data
This HTML file
