GENERAL INFO
| Title: | /Mo2-Substrate-Assited-Mech/Mo2-4wat H2O+Mo-4W-TS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195291 |
| Program: | ADF 2018 |
| Author: | Sanchez-Gonzalez, Angel |
| Formula: | C6H18Mo2NO19P |
| Calculation type: | Transition state (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| 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) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| 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 | -219.6390 | eV |
| Kinetic Energy | 156.2676 | eV |
| Coulomb (Steric+OrbInt) Energy | 36.7557 | eV |
| XC Energy | -258.8090 | eV |
| Solvation | -6.9184 | eV |
| Dispersion Energy | -2.6239 | eV |
| Total Bonding Energy | -294.9671 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000040477 |
| Orthogonalized Fragments: | 0.00003767893751 |
| SCF: | 0.00003140518354 |
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 |
|---|---|---|---|---|---|
| -12.19081721 | -128.72822541 | -177.16402433 | 35.50901337 | -156.94014185 | -23.31819616 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 8.016949 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.227 | 36.763 | 142.986 | 224.976 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 206.860 | 208.638 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 132.335 | 138.297 | |
| G (kJ.mol-1 // kcal.mol-1) | -27865.2 // -6659.9 |
Timing
| Factor | |
|---|---|
| Cpu | 146577.82 |
| System | 1277.94 |
| Elapsed | 150729.98 |
Report data
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