GENERAL INFO
| Title: | frq_ts_sc-thio_2_3_2219974_out |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4963 |
| 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 | -311.7655 | eV |
| Kinetic Energy | 400.8288 | eV |
| Coulomb (Steric+OrbInt) Energy | -118.7085 | eV |
| XC Energy | -363.1550 | eV |
| Solvation | -5.8201 | eV |
| Dispersion Energy | -5.9987 | eV |
| Total Bonding Energy | -404.6190 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000001482351 |
| Orthogonalized Fragments: | 0.00059305421795 |
| SCF: | 0.00056731916417 |
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 | 30.24281072 |
| quad-xy | 13.81789027 |
| quad-xz | -5.74061687 |
| quad-yy | -11.10332275 |
| quad-yz | -6.56474905 |
| quad-zz | -19.13948797 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.14859 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 17.390460 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.475 | 35.998 | 112.308 | 192.781 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 419.251 | 421.028 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 124.938 | 130.900 | |
| G (kJ.mol-1 // kcal.mol-1) | -37516.2 // -8966.6 |
Timing
| Factor | |
|---|---|
| Cpu | 86405.62 |
| System | 637.85 |
| Elapsed | 87339.20 |
Report data
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