GENERAL INFO
| Title: | /dicopper diCu_Falt-cis_3_opt |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3516 |
| Program: | ADF 2017 |
| Author: | Swart, Marcel |
| Formula: | C36H36Cu2N10O2 |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
MOLECULAR INFO
| Charge: | 2 |
| Multiplicity: | 3 |
| Spin polarization: | 2 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.53000 | Å |
| Dielectric Constant (EPSL) | 32.60000 | |
| 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
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -484.4617 | eV |
| Kinetic Energy | 480.6941 | eV |
| Coulomb (Steric+OrbInt) Energy | -37.5029 | eV |
| XC Energy | -504.1282 | eV |
| Solvation | -4.9843 | eV |
| Dispersion Energy | -2.4170 | eV |
| Total Bonding Energy | -552.8000 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000024450 |
| Orthogonalized Fragments: | 0.00050313870538 |
| SCF: | 0.00076022811222 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | -96.31854066 |
| quad-xy | 3.97651602 |
| quad-xz | -0.00000000 |
| quad-yy | -68.64014281 |
| quad-yz | -0.00000000 |
| quad-zz | 164.95868347 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.00479 |
Timing
| Factor | |
|---|---|
| Cpu | 667.56 |
| System | 88.25 |
| Elapsed | 762.13 |
Report data
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