GENERAL INFO
| Title: | opt_c4_0_5_inp |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3615 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C25H57FeN5Si3 |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 5 |
| Spin polarization: | 4 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.18000 | Å |
| Dielectric Constant (EPSL) | 7.58000 | |
| 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 | -342.5239 | eV |
| Kinetic Energy | 445.9647 | eV |
| Coulomb (Steric+OrbInt) Energy | -142.1396 | eV |
| XC Energy | -466.4577 | eV |
| Solvation | -0.3623 | eV |
| Dispersion Energy | -3.0314 | eV |
| Total Bonding Energy | -508.5503 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000034919 |
| Orthogonalized Fragments: | 0.00058125286773 |
| SCF: | 0.00051993141832 |
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 | 0.59198367 |
| quad-xy | -0.02951439 |
| quad-xz | 0.00864368 |
| quad-yy | 0.52709834 |
| quad-yz | -0.17895512 |
| quad-zz | -1.11908201 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 6.00000 | 6.07498 |
Timing
| Factor | |
|---|---|
| Cpu | 8658.35 |
| System | 14.95 |
| Elapsed | 8947.69 |
Report data
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