GENERAL INFO
| Title: | /DFT/Pathway_2 TS2_1_spin_restricted |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6328 |
| Program: | ADF 2016 |
| Author: | Bandeira, Nuno |
| Formula: | C94H88Mo2N8P4 |
| 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: | 2 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.28000 | Å |
| Dielectric Constant (EPSL) | 2.30000 | |
| 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 | -1071.3485 | eV |
| Kinetic Energy | 1009.1230 | eV |
| Coulomb (Steric+OrbInt) Energy | -33.8928 | eV |
| XC Energy | -1157.9884 | eV |
| Solvation | -2.6808 | eV |
| Dispersion Energy | -12.3637 | eV |
| Total Bonding Energy | -1269.1513 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000032796 |
| Orthogonalized Fragments: | 0.00254060265009 |
| SCF: | 0.00833632160411 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 199.41604637 | -48.32590900 | -0.46491217 | -147.47671318 | 0.44286639 | -51.93933319 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 41.730737 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.071 | 43.036 | 382.665 | 473.773 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 1020.978 | 1022.755 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 388.803 | 394.764 | |
| G (kJ.mol-1 // kcal.mol-1) | -118763.8 // -28385.2 |
Timing
| Factor | |
|---|---|
| Cpu | 536888.34 |
| System | 2733.49 |
| Elapsed | 540842.90 |
Report data
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