GENERAL INFO
| Title: | /Tc2OCln-2H2O/Tc2OCl10K4/Tc2OCl10K4_seplet Tc2OCl10K4_seplet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108089 |
| Program: | AMS 2021.101 |
| Author: | Hosseini, Farzaneh |
| Formula: | Cl10K4OTc2 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 7 |
| Spin polarization: | 6 |
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: | 1299.01472422 | |
| COSMO surface volume: | 3680.93509035 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -57.489309 | eV |
| Kinetic Energy | 60.732592 | eV |
| Coulomb (Steric+OrbInt) Energy | -5.043916 | eV |
| XC Energy | -67.060469 | eV |
| Solvation | -2.062842 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -70.923936 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000215181 |
| Orthogonalized Fragments: | 0.00005652697173 |
| SCF: | 0.00001959900787 |
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 |
|---|---|---|---|
| -0.00057738 | 0.00001205 | -0.00000010 | 0.000012 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 65.19851597 | 0.00021362 | -0.00000217 | 65.67562623 | 0.00017312 | -130.87414220 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 12.00000000 | 12.03125222 |
Timing
| Factor | |
|---|---|
| Cpu | 665.36558200 |
| System | 10.43665200 |
| Elapsed | 717.82662702 |
Input file
Report data
This HTML file
