GENERAL INFO
| Title: | frq_ts_sc-dmTHIO_2_3_2219632_out |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4969 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C18H41FeN5OS |
| 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 | -262.4146 | eV |
| Kinetic Energy | 350.7238 | eV |
| Coulomb (Steric+OrbInt) Energy | -114.9692 | eV |
| XC Energy | -316.4673 | eV |
| Solvation | -5.9047 | eV |
| Dispersion Energy | -5.4852 | eV |
| Total Bonding Energy | -354.5171 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000001441905 |
| Orthogonalized Fragments: | 0.00056726568913 |
| SCF: | 0.00047697818077 |
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 |
|---|---|---|---|---|---|
| 38.98808541 | -3.68718247 | -4.44414355 | -19.52344285 | -2.84573615 | -19.46464256 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.11695 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 15.970787 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.074 | 35.015 | 98.194 | 177.283 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 384.551 | 386.329 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 111.237 | 117.199 | |
| G (kJ.mol-1 // kcal.mol-1) | -32808 // -7841.3 |
Timing
| Factor | |
|---|---|
| Cpu | 59792.04 |
| System | 489.28 |
| Elapsed | 60537.39 |
Report data
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