GENERAL INFO
| Title: | /N4Py opt_feiv-o_2_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/6320 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C23H21FeN5O |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( 4. 2. 1 ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
MOLECULAR INFO
| Charge: | 2 |
| Multiplicity: | 1 |
| Spin polarization: | 0 |
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 | -299.2588 | eV |
| Kinetic Energy | 313.4958 | eV |
| Coulomb (Steric+OrbInt) Energy | -36.5568 | eV |
| XC Energy | -288.4175 | eV |
| Solvation | -6.1899 | eV |
| Dispersion Energy | -3.1189 | eV |
| Total Bonding Energy | -320.0460 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000353593 |
| Orthogonalized Fragments: | 0.00049211069293 |
| SCF: | 0.00055578554981 |
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 |
|---|---|---|---|
| 0.95667586 | 7.79832607 | 0.00000000 | 7.85678803 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 24.12054337 | 6.27534534 | 0.00000000 | -35.86920551 | -0.00000000 | 11.74866213 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Timing
| Factor | |
|---|---|
| Cpu | 4140.97 |
| System | 15.75 |
| Elapsed | 4159.06 |
Report data
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