GENERAL INFO
| Title: | frq_ts_sc-dfTHIO_2_3_2219629_out |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4973 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C28H45FeN5OS |
| 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: | 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 | -360.3226 | eV |
| Kinetic Energy | 449.9583 | eV |
| Coulomb (Steric+OrbInt) Energy | -122.5937 | eV |
| XC Energy | -409.4360 | eV |
| Solvation | -5.6768 | eV |
| Dispersion Energy | -6.4302 | eV |
| Total Bonding Energy | -454.5009 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000001522804 |
| Orthogonalized Fragments: | 0.00064668898316 |
| SCF: | 0.00065624542122 |
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 | 42.15072485 |
| quad-xy | -4.04303530 |
| quad-xz | 3.19208889 |
| quad-yy | -13.46809728 |
| quad-yz | -2.04060435 |
| quad-zz | -28.68262757 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.14695 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 18.814482 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.828 | 36.823 | 133.236 | 214.887 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 454.630 | 456.407 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 140.554 | 146.516 | |
| G (kJ.mol-1 // kcal.mol-1) | -42208.6 // -10088.1 |
Timing
| Factor | |
|---|---|
| Cpu | 109748.89 |
| System | 729.82 |
| Elapsed | 110774.00 |
Report data
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