GENERAL INFO
| Title: | Tc4Re16 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95007 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | O68Re16Tc4 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( OPTX PBEc ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -4 |
| Multiplicity: | 1 |
| Spin polarization: | 0 |
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: | 2742.47838708 | |
| COSMO surface volume: | 10683.93594344 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -634.294735 | eV |
| Kinetic Energy | 474.939081 | eV |
| Coulomb (Steric+OrbInt) Energy | 40.833925 | eV |
| XC Energy | -571.523421 | eV |
| Solvation | -15.393162 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -705.438301 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000099708 |
| Orthogonalized Fragments: | 0.00108845488230 |
| SCF: | 0.00054229817470 |
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 |
|---|---|---|---|
| -74.90838981 | -59.27206940 | -48.87598536 | 76.824737 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -653.62732115 | -1595.00600545 | -1349.00682586 | 136.03472559 | -1047.49667612 | 517.59259555 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000000 | 1.45996563 |
Timing
| Factor | |
|---|---|
| Cpu | 139562.63811900 |
| System | 1163.26069900 |
| Elapsed | 143645.65362501 |
Input file
Report data
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