GENERAL INFO
| Title: | /Bodsep_corrphycenes opt_corphycene_-2_1_inp |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1458 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C20H12N4 |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
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) | 2.76000 | Å |
| Dielectric Constant (EPSL) | 37.50000 | |
| 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 | -231.0741 | eV |
| Kinetic Energy | 227.1600 | eV |
| Coulomb (Steric+OrbInt) Energy | 3.6508 | eV |
| XC Energy | -254.5246 | eV |
| Solvation | -8.3761 | eV |
| Dispersion Energy | -0.6227 | eV |
| Total Bonding Energy | -263.7867 | eV |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Quadrupole Moment (Buckingham convention)
| quad-xx | -1.79298854 |
| quad-xy | -0.81232243 |
| quad-xz | 0.00000000 |
| quad-yy | -5.45303560 |
| quad-yz | 0.00000000 |
| quad-zz | 7.24602414 |
Timing
| Factor | |
|---|---|
| Cpu | 163.79 |
| System | 2.01 |
| Elapsed | 169.00 |
Report data
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