GENERAL INFO
| Title: | /MainMechanism/Hf TS1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35374 |
| Program: | ADF 2016 |
| Author: | Garay Ruiz, Diego |
| Formula: | C45H53HfNO6 |
| 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 |
| Multiplicity: | 1 |
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 | -520.1379 | eV |
| Kinetic Energy | 583.5735 | eV |
| Coulomb (Steric+OrbInt) Energy | -117.5527 | eV |
| XC Energy | -605.4656 | eV |
| Solvation | -0.3066 | eV |
| Dispersion Energy | -2.7413 | eV |
| Total Bonding Energy | -662.6305 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000006415 |
| Orthogonalized Fragments: | 0.00011556614551 |
| SCF: | 0.00023701496271 |
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 |
|---|---|---|---|---|---|
| -17.59689840 | 8.27194622 | 12.64100314 | 25.09771737 | -1.83620177 | -7.50081897 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 23.088335 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.212 | 39.241 | 198.174 | 283.627 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 562.815 | 564.593 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 198.585 | 204.547 | |
| G (kJ.mol-1 // kcal.mol-1) | -61923.2 // -14800 |
Timing
| Factor | |
|---|---|
| Cpu | 344497.71 |
| System | 2736.36 |
| Elapsed | 348216.16 |
Report data
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