GENERAL INFO
| Title: | /Tc2OCln-2H2O/Tc2OCl10/Tc2OCl10_XC_functional_GGA-PBE/Tc2OCl10_singlet/Tc2OCl10_singlet_closeshell Tc2OCl10_singlet_closeshell |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108091 |
| Program: | AMS 2021.101 |
| Author: | Hosseini, Farzaneh |
| Formula: | Cl10OTc2 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | D(4H) |
MOLECULAR INFO
| Charge: | -4 |
| Multiplicity: | 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: | 1036.94066281 | |
| COSMO surface volume: | 2493.90922541 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -46.449629 | eV |
| Kinetic Energy | 63.834235 | eV |
| Coulomb (Steric+OrbInt) Energy | 6.444193 | eV |
| XC Energy | -73.409319 | eV |
| Solvation | -24.144239 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -73.724764 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000214521 |
| Orthogonalized Fragments: | 0.00004518905629 |
| SCF: | 0.00003090314292 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.00000000 | -0.00000000 | -0.00000000 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 39.31705880 | 0.00000000 | 0.00000000 | 39.31705880 | -0.00000000 | -78.63411760 |
Timing
| Factor | |
|---|---|
| Cpu | 119.85549000 |
| System | 5.51234400 |
| Elapsed | 134.32235503 |
Input file
Report data
This HTML file
