GENERAL INFO
| Title: | /DFT/Pathway_1 TS1_3_BS |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6318 |
| Program: | ADF 2016 |
| Author: | Bandeira, Nuno |
| Formula: | C94H85Mo2N7P4 |
| 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 |
| Spin polarization: | 0 |
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 | -1066.4043 | eV |
| Kinetic Energy | 1009.8284 | eV |
| Coulomb (Steric+OrbInt) Energy | -31.3464 | eV |
| XC Energy | -1146.3946 | eV |
| Solvation | -2.7036 | eV |
| Dispersion Energy | -12.3846 | eV |
| Total Bonding Energy | -1249.4053 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000032366 |
| Orthogonalized Fragments: | 0.00266274424220 |
| SCF: | 0.00418111273038 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 102.07836718 | -9.51600220 | -49.39683759 | -123.94670761 | -22.70143859 | 21.86834043 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.99049 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 40.759631 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 48.041 | 42.706 | 378.447 | 469.194 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 997.811 | 999.588 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 382.614 | 388.576 | |
| G (kJ.mol-1 // kcal.mol-1) | -116949.8 // -27951.7 |
Timing
| Factor | |
|---|---|
| Cpu | 442240.47 |
| System | 4165.88 |
| Elapsed | 448042.96 |
Report data
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