GENERAL INFO
| Title: | /Mo5-2pNPP-Substrate-Assisted-Mech FFM_NPPhydr_Mo5_TS1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195311 |
| Program: | ADF 2018 |
| Author: | Sanchez-Gonzalez, Angel |
| Formula: | C12H10Mo5N2O28P2 |
| 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: | -4 |
| 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 | -368.4643 | eV |
| Kinetic Energy | 149.3958 | eV |
| Coulomb (Steric+OrbInt) Energy | 186.4415 | eV |
| XC Energy | -376.9032 | eV |
| Solvation | -20.8939 | eV |
| Dispersion Energy | -4.2738 | eV |
| Total Bonding Energy | -434.6978 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000028423 |
| Orthogonalized Fragments: | 0.00168221311692 |
| SCF: | 0.00192827563805 |
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 7.73120637 | -23.60925356 | -2.93670668 | 10.77757828 | 68.16151221 | -18.50878465 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 7.755410 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.079 | 39.930 | 175.807 | 262.816 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 206.519 | 208.297 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 171.667 | 177.628 | |
| G (kJ.mol-1 // kcal.mol-1) | -41395.8 // -9893.8 |
Timing
| Factor | |
|---|---|
| Cpu | 38310.14 |
| System | 651.34 |
| Elapsed | 39349.64 |
Report data
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