GENERAL INFO
| Title: | /Bodsep_DPND opt_pyrrole_0_3_inp |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1453 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C16H12N2O2 |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(I) |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 3 |
| Spin polarization: | 2 |
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 | -198.0795 | eV |
| Kinetic Energy | 187.8835 | eV |
| Coulomb (Steric+OrbInt) Energy | -1.2268 | eV |
| XC Energy | -207.2938 | eV |
| Solvation | -0.3499 | eV |
| Dispersion Energy | -0.6114 | eV |
| Total Bonding Energy | -219.6778 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000002239 |
| Orthogonalized Fragments: | 0.00019351418169 |
| SCF: | 0.00032016621279 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 23.72845081 |
| quad-xy | 14.10515921 |
| quad-xz | -0.66680851 |
| quad-yy | -14.52654873 |
| quad-yz | 1.70569221 |
| quad-zz | -9.20190208 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.01257 |
Timing
| Factor | |
|---|---|
| Cpu | 213.38 |
| System | 3.60 |
| Elapsed | 220.28 |
Report data
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