GENERAL INFO
| Title: | /M06L/V V07O21-0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93638 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O21V7 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( M06-L == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | -7 |
| 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 | -145.0482 | eV |
| Kinetic Energy | 218.8243 | eV |
| Coulomb (Steric+OrbInt) Energy | -39.0852 | eV |
| XC Energy | -238.1021 | eV |
| Solvation | -64.0121 | eV |
| Total Bonding Energy | -267.4232 | eV |
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 |
|---|---|---|---|
| -118.69224355 | -129.43507104 | -451.46327975 | 484.41756704 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 2308.37028666 | -582.80153517 | -1724.07523046 | 1949.99741927 | -1932.26729671 | -4258.36770593 |
Timing
| Factor | |
|---|---|
| Cpu | 269.68 |
| System | 11.22 |
| Elapsed | 286.20 |
Report data
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