GENERAL INFO
| Title: | frq_ts_sc-2sty_2_5_2219713_out |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4979 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C24H43FeN5O |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( 4. 2. 1 ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 2 |
| 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) | 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 | -312.7897 | eV |
| Kinetic Energy | 405.8958 | eV |
| Coulomb (Steric+OrbInt) Energy | -122.3873 | eV |
| XC Energy | -369.0528 | eV |
| Solvation | -5.8975 | eV |
| Dispersion Energy | -5.8334 | eV |
| Total Bonding Energy | -410.0649 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000361926 |
| Orthogonalized Fragments: | 0.00052479138814 |
| SCF: | 0.00052048226852 |
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 | 34.45754832 |
| quad-xy | 3.68142270 |
| quad-xz | 9.12101690 |
| quad-yy | -18.85887770 |
| quad-yz | -0.32904299 |
| quad-zz | -15.59867062 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 6.00000 | 6.76904 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 17.512659 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.352 | 36.021 | 102.821 | 183.193 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 421.088 | 422.866 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 121.388 | 127.350 | |
| G (kJ.mol-1 // kcal.mol-1) | -38022 // -9087.5 |
Timing
| Factor | |
|---|---|
| Cpu | 66249.73 |
| System | 717.46 |
| Elapsed | 67346.00 |
Report data
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