GENERAL INFO
| Title: | /Tc2OCln-2H2O/Tc2OCl8K4_2H2O/Tc2OCl8K4_2H2O_triplet Tc2OCl8K4_2H2O_triplet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108085 |
| Program: | AMS 2021.101 |
| Author: | Hosseini, Farzaneh |
| Formula: | H4Cl8K4O3Tc2 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 2 |
| Multiplicity: | 3 |
| Spin polarization: | 2 |
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: | 1289.58492135 | |
| COSMO surface volume: | 3639.56237661 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -73.696051 | eV |
| Kinetic Energy | 68.346291 | eV |
| Coulomb (Steric+OrbInt) Energy | -0.837753 | eV |
| XC Energy | -72.575689 | eV |
| Solvation | -6.332283 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -85.095489 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000177109 |
| Orthogonalized Fragments: | 0.00007123813188 |
| SCF: | 0.00003196808153 |
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 |
|---|---|---|---|
| -0.58358321 | -0.04976165 | 0.02556765 | 0.055946 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 21.13901694 | -1.22463870 | 0.13674320 | 15.11916839 | 17.46159398 | -36.25818533 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000000 | 2.00553873 |
Timing
| Factor | |
|---|---|
| Cpu | 1605.40433100 |
| System | 19.62922600 |
| Elapsed | 1708.93986893 |
Input file
Report data
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