GENERAL INFO
| Title: | Tc(VI)_deformed |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108190 |
| Program: | AMS 2021.101 |
| Author: | Hosseini, Farzaneh |
| Formula: | O4Tc |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -2 |
| Multiplicity: | 2 |
| Spin polarization: | 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: | 382.89564572 | |
| COSMO surface volume: | 590.54263517 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -25.658145 | eV |
| Kinetic Energy | 38.998768 | eV |
| Coulomb (Steric+OrbInt) Energy | -5.847773 | eV |
| XC Energy | -43.740566 | eV |
| Solvation | -9.374409 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -45.622116 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000002049171 |
| Orthogonalized Fragments: | 0.00000040413980 |
| SCF: | 0.00000016824227 |
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 |
|---|---|---|---|
| 0.97747300 | -50.44307554 | -32.46602731 | 59.987889 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 900.76541803 | 37.15831611 | 26.08637272 | -1009.77768244 | -1228.58870794 | 109.01226440 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.75000000 | 0.75198351 |
Timing
| Factor | |
|---|---|
| Cpu | 74.24864000 |
| System | 2.37214800 |
| Elapsed | 89.15152788 |
Input file
Report data
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