GENERAL INFO
| Title: | 2a_aq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198156 |
| Program: | ADF |
| Author: | Castro, Abril C. |
| Formula: | C10H25N3OPt |
| 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 | -161.6702 | eV |
| Kinetic Energy | 208.9530 | eV |
| Coulomb (Steric+OrbInt) Energy | -61.9894 | eV |
| XC Energy | -187.6467 | eV |
| Solvation | -7.9055 | eV |
| Dispersion Energy | -1.4795 | eV |
| Total Bonding Energy | -218.0960 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000005974 |
| Orthogonalized Fragments: | 0.00013452750811 |
| SCF: | 0.00049445272316 |
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 |
|---|---|---|---|---|---|
| -17.61951049 | -22.59920398 | 10.03341506 | 38.64498366 | 6.14953076 | -21.02547317 |
Timing
| Factor | |
|---|---|
| Cpu | 14647.84 |
| System | 104.89 |
| Elapsed | 14847.57 |
Report data
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