GENERAL INFO
| Title: | frq_ts_ic-thio_2_3_2219906_out |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4982 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C23H43FeN5OS |
| 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 | -310.8446 | eV |
| Kinetic Energy | 400.5869 | eV |
| Coulomb (Steric+OrbInt) Energy | -120.6400 | eV |
| XC Energy | -362.7133 | eV |
| Solvation | -5.6848 | eV |
| Dispersion Energy | -5.6616 | eV |
| Total Bonding Energy | -404.9574 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000001482332 |
| Orthogonalized Fragments: | 0.00060963567804 |
| SCF: | 0.00056718414830 |
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
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 37.22438162 | -15.86884985 | -3.31652839 | -10.14672404 | 1.80615730 | -27.07765758 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.20789 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 17.380421 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.475 | 36.255 | 107.578 | 188.308 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 418.458 | 420.236 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 121.288 | 127.250 | |
| G (kJ.mol-1 // kcal.mol-1) | -37546.6 // -8973.9 |
Timing
| Factor | |
|---|---|
| Cpu | 84032.37 |
| System | 634.24 |
| Elapsed | 84957.02 |
Report data
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