GENERAL INFO
| Title: | Tc20O68 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95022 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | O68Tc20 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( OPTX PBEc ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -4 |
| Multiplicity: | 1 |
| Spin polarization: | 0 |
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: | 2727.24638963 | |
| COSMO surface volume: | 10565.45771603 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -567.053251 | eV |
| Kinetic Energy | -13.804163 | eV |
| Coulomb (Steric+OrbInt) Energy | 465.317952 | eV |
| XC Energy | -537.628042 | eV |
| Solvation | -15.224424 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -668.391935 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000075516 |
| Orthogonalized Fragments: | 0.00077502145207 |
| SCF: | 0.00009383972072 |
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 |
|---|---|---|---|
| -74.41453229 | -59.28455715 | -48.37217427 | 76.514874 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -640.66892712 | -1593.99846097 | -1324.15735526 | 121.56993690 | -1031.91627123 | 519.09899022 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000000 | 1.39112268 |
Timing
| Factor | |
|---|---|
| Cpu | 107387.03127000 |
| System | 662.78942100 |
| Elapsed | 110048.85602212 |
Input file
Report data
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