GENERAL INFO
| Title: | Tc4O4H2O16_opt_h3ccn |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95021 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | H32O20Tc4 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( OPTX PBEc ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(2V) |
MOLECULAR INFO
| Charge: | 12 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Acetonitrile | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.76000 | Å |
| Dielectric Constant (EPSL) | 37.50000 | |
| 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: | 1277.59313045 | |
| COSMO surface volume: | 3457.58241076 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -222.049367 | eV |
| Kinetic Energy | 114.879762 | eV |
| Coulomb (Steric+OrbInt) Energy | 247.001168 | eV |
| XC Energy | -163.071305 | eV |
| Solvation | -193.793135 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -217.032875 | eV |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.00000000 | -0.00000000 | -0.14395133 | 0.143951 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 115.75719715 | 0.00000000 | -0.00000000 | 105.59873676 | -0.00000000 | -221.35593390 |
Timing
| Factor | |
|---|---|
| Cpu | 3177.67459200 |
| System | 19.93724600 |
| Elapsed | 3241.50711703 |
Input file
Report data
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