GENERAL INFO
| Title: | 1a_aq_CB7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198158 |
| Program: | ADF 2019 |
| Author: | Castro, Abril C. |
| Formula: | C52H67N31O15Pt |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 2 |
| Multiplicity: | 1 |
Solvation input
| 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-10 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1032.7318 | eV |
| Kinetic Energy | 967.6217 | eV |
| Coulomb (Steric+OrbInt) Energy | 35.1271 | eV |
| XC Energy | -1036.8505 | eV |
| Solvation | -9.7681 | eV |
| Dispersion Energy | -9.2822 | eV |
| Total Bonding Energy | -1092.2619 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000019523 |
| Orthogonalized Fragments: | 0.00115093027240 |
| SCF: | 0.00248067318905 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -301.02206813 | 1115.86573647 | 767.74730262 | 202.05408162 | 1106.14271600 | 98.96798651 |
Timing
| Factor | |
|---|---|
| Cpu | 37175.58 |
| System | 934.39 |
| Elapsed | 44529.18 |
Report data
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