GENERAL INFO
| Title: | Tc(III)_Tc(IV)_SP3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108212 |
| Program: | AMS 2021.101 |
| Author: | Hosseini, Farzaneh |
| Formula: | H2Cs2O79P2Tc2W22 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -5 |
| Multiplicity: | 4 |
| Spin polarization: | 3 |
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: | 3508.89650399 | |
| COSMO surface volume: | 11343.37828735 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -798.049887 | eV |
| Kinetic Energy | 584.540562 | eV |
| Coulomb (Steric+OrbInt) Energy | 91.666128 | eV |
| XC Energy | -762.416124 | eV |
| Solvation | -23.885567 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -908.144881 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000122295 |
| Orthogonalized Fragments: | 0.00114464723152 |
| SCF: | 0.00036642665091 |
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 |
|---|---|---|---|
| 27.80181820 | -50.41093931 | -53.99226378 | 73.867634 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 180.09291476 | 579.57386196 | 787.72094955 | 59.91146901 | -938.04677676 | -240.00438376 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 3.75000000 | 3.94400875 |
Timing
| Factor | |
|---|---|
| Cpu | 107854.16846400 |
| System | 787.60122200 |
| Elapsed | 112146.72865510 |
Input file
Report data
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