GENERAL INFO
| Title: | /DFT/Pathway_1 1_7_Kubas_di-hydride_attempt |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6325 |
| Program: | ADF 2016 |
| Author: | Bandeira, Nuno |
| Formula: | C94H84Mo2N6P4 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(I) |
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) | 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 | -1064.3956 | eV |
| Kinetic Energy | 1002.7415 | eV |
| Coulomb (Steric+OrbInt) Energy | -23.9633 | eV |
| XC Energy | -1136.8236 | eV |
| Solvation | -2.6985 | eV |
| Dispersion Energy | -12.6900 | eV |
| Total Bonding Energy | -1237.8296 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000032052 |
| Orthogonalized Fragments: | 0.00267679110312 |
| SCF: | 0.00830457490933 |
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
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 110.30851658 | 30.55930106 | 1.64389993 | -107.86793322 | 12.97375875 | -2.44058336 |
Timing
| Factor | |
|---|---|
| Cpu | 18970.24 |
| System | 145.01 |
| Elapsed | 19184.34 |
Report data
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