GENERAL INFO
| Title: | pore_raman |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1970 |
| Program: | ADF 2010 |
| Author: | Melgar, Dolores |
| Formula: | Mo 24 O 75 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Relativistic Corrections : | scalar (ZORA,SAPA) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -12 |
| 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 |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| 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-10 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.48 |
| System | 0.08 |
| Elapsed | 0.66 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.35 |
| System | 0.08 |
| Elapsed | 0.53 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -597.4992 | eV |
| Kinetic Energy | -259.4075 | eV |
| Coulomb (Steric+OrbInt) Energy | 742.7276 | eV |
| XC Energy | -603.7638 | eV |
| Solvation | -116.9858 | eV |
| Total Bonding Energy | -834.9287 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00002607708607 |
| Orthogonalized Fragments: | 0.00864297984894 |
| SCF: | 0.00795247412877 |
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 |
|---|---|---|---|---|---|
| 1504.20552551 | -276.59324197 | 73.14456932 | -2791.74346113 | 798.00380747 | 1287.53793563 |
Timing
| Factor | |
|---|---|
| Cpu | 823792.85 |
| System | 438485.45 |
| Elapsed | 1270393.69 |
Input file
Report data
This HTML file
