GENERAL INFO
| Title: | frq_ts_ic-dmTHIO220_2_5_2220153_out |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4992 |
| 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: | 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 | -258.9840 | eV |
| Kinetic Energy | 353.6455 | eV |
| Coulomb (Steric+OrbInt) Energy | -120.8847 | eV |
| XC Energy | -317.5489 | eV |
| Solvation | -5.9280 | eV |
| Dispersion Energy | -5.3230 | eV |
| Total Bonding Energy | -355.0231 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000001441851 |
| Orthogonalized Fragments: | 0.00053605331565 |
| SCF: | 0.00047030701886 |
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 | 40.31415301 |
| quad-xy | -1.74735690 |
| quad-xz | -5.61146761 |
| quad-yy | -17.71583843 |
| quad-yz | 1.02267761 |
| quad-zz | -22.59831458 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 6.00000 | 6.29224 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 15.915023 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.074 | 35.103 | 108.041 | 187.218 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 384.306 | 386.083 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 114.227 | 120.188 | |
| G (kJ.mol-1 // kcal.mol-1) | -32870.2 // -7856.2 |
Timing
| Factor | |
|---|---|
| Cpu | 55698.06 |
| System | 455.37 |
| Elapsed | 56378.85 |
Report data
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