GENERAL INFO
| Title: | Tc4O4H2O16_opt |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95020 |
| 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: | 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: | 1295.48246635 | |
| COSMO surface volume: | 3293.15108866 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -223.494576 | eV |
| Kinetic Energy | 120.688618 | eV |
| Coulomb (Steric+OrbInt) Energy | 244.292378 | eV |
| XC Energy | -164.228569 | eV |
| Solvation | -199.479990 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -222.222135 | 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 | -0.06403727 | 0.064037 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 110.21091745 | -0.00000000 | 0.00000000 | 108.39981098 | 0.00000000 | -218.61072843 |
Timing
| Factor | |
|---|---|
| Cpu | 4519.77846800 |
| System | 28.64179000 |
| Elapsed | 4609.15076709 |
Input file
Report data
This HTML file
