GENERAL INFO
| Title: | /2V/TS_CC_V2 TS_CC_V2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6042 |
| Program: | ADF 2016 |
| Author: | González Fabra, Joan |
| Formula: | C 44 H 30 Cl 12 N 2 O 10 V 2 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: |
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-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -595.5898 | eV |
| Kinetic Energy | 567.9028 | eV |
| Coulomb (Steric+OrbInt) Energy | -9.0296 | eV |
| XC Energy | -597.5992 | eV |
| Solvation | -1.2023 | eV |
| Dispersion Energy | -3.6031 | eV |
| Total Bonding Energy | -639.1213 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000018513 |
| Orthogonalized Fragments: | 0.00003290752626 |
| SCF: | 0.00001787453113 |
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 |
|---|---|---|---|---|---|
| -98.19311026 | 2.98699158 | 4.30040142 | 93.82378334 | -13.62485439 | 4.36932692 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.02869 |
Report data
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