GENERAL INFO
| Title: | /MainMechanism/Hf TS3-out |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35362 |
| Program: | ADF 2016 |
| Author: | Garay Ruiz, Diego |
| Formula: | C39H51HfNO6S |
| Calculation type: | Transition state (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 0 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.17000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| Dielectric Constant (EPSL) | 4.80000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -464.2114 | eV |
| Kinetic Energy | 533.6684 | eV |
| Coulomb (Steric+OrbInt) Energy | -120.0039 | eV |
| XC Energy | -551.9069 | eV |
| Solvation | -0.2957 | eV |
| Dispersion Energy | -2.5598 | eV |
| Total Bonding Energy | -605.3092 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000006191 |
| Orthogonalized Fragments: | 0.00011134353142 |
| SCF: | 0.00023114437479 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 3.91859241 | -2.12033537 | 4.59285298 | -5.45808976 | 11.91975555 | 1.53949735 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 21.595410 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.066 | 38.825 | 219.249 | 304.140 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 530.309 | 532.087 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 197.987 | 203.949 | |
| G (kJ.mol-1 // kcal.mol-1) | -56554.1 // -13516.8 |
Report data
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