GENERAL INFO
| Title: | alpha-_PW12O40__3-_BP86_Acetonitrile_TZP_TMA |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312953 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | C12H36N3O40PW12 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Acetonitrile | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.76000 | Å |
| Dielectric Constant (EPSL) | 37.50000 | |
| 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 | |
| COSMO surface area: | 2647.51389825 | |
| COSMO surface volume: | 7373.55451199 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -568.240632 | eV |
| Kinetic Energy | 565.785254 | eV |
| Coulomb (Steric+OrbInt) Energy | -105.858714 | eV |
| XC Energy | -590.423121 | eV |
| Solvation | -4.625013 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -703.362235 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000052663 |
| Orthogonalized Fragments: | 0.00205685526929 |
| SCF: | 0.00347225632764 |
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
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.93915234 | -3.99477649 | 6.12580884 | 7.313260 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 73.60794458 | 25.97727326 | -7.69814244 | 151.55161635 | 215.76425805 | -225.15956093 |
Timing
| Factor | |
|---|---|
| Cpu | 35724.10482500 |
| System | 1136.39623500 |
| Elapsed | 37839.28032589 |
Input file
Report data
This HTML file
