GENERAL INFO
| Title: | TEA |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/631 |
| Program: | ADF 2017 |
| Author: | Masip, Albert |
| Formula: | C8H20N |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge | 1 |
| Multiplicity | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 4 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.13000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| Dielectric Constant (EPSL) | 37.00000 | |
| 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 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -97.2833 | eV |
| Kinetic Energy | 135.5610 | eV |
| Coulomb (Steric+OrbInt) Energy | -54.7697 | eV |
| XC Energy | -129.6879 | eV |
| Solvation | -2.1097 | eV |
| Dispersion Energy | -0.9282 | eV |
| Total Bonding Energy | -149.2178 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000000756 |
| Orthogonalized Fragments: | 0.00008111987240 |
| SCF: | 0.00027601643844 |
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.)
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.33514443 |
| quad-xy | -1.75607519 |
| quad-xz | -0.61575072 |
| quad-yy | 0.80891475 |
| quad-yz | -0.39084666 |
| quad-zz | -1.14405919 |
Timing
| Factor | |
|---|---|
| Cpu | 323.99 |
| System | 26.02 |
| Elapsed | 357.25 |
Report data
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