GENERAL INFO
| Title: | /N3PyQbis opt_feiii-oh_2_6 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/6345 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C27H24FeN5O |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( 4. 2. 1 ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 2 |
| Multiplicity: | 6 |
| Spin polarization: | 5 |
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 | -333.8043 | eV |
| Kinetic Energy | 361.3464 | eV |
| Coulomb (Steric+OrbInt) Energy | -51.5859 | eV |
| XC Energy | -334.1783 | eV |
| Solvation | -5.7815 | eV |
| Dispersion Energy | -3.4274 | eV |
| Total Bonding Energy | -367.4310 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000385967 |
| Orthogonalized Fragments: | 0.00054009960679 |
| SCF: | 0.00062118836708 |
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)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.24616696 | -0.50746076 | 12.70626377 | 12.77730752 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 23.03197855 | -21.73804299 | -7.14134308 | -1.81724868 | 3.52553569 | -21.21472988 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 8.75000 | 8.75807 |
Timing
| Factor | |
|---|---|
| Cpu | 1194.72 |
| System | 6.10 |
| Elapsed | 1201.60 |
Report data
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