GENERAL INFO
| Title: | opt_CN_Cr_monomer_DMF_0_3 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4362 |
| Program: | ADF 2019 |
| Author: | Martins, Frederico |
| Formula: | C21H12CrN5 |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 4 |
| Spin polarization: | 3 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.13000 | Å |
| Dielectric Constant (EPSL) | 37.00000 | |
| 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 | -261.6108 | eV |
| Kinetic Energy | 250.8398 | eV |
| Coulomb (Steric+OrbInt) Energy | -10.7713 | eV |
| XC Energy | -262.6182 | eV |
| Solvation | -1.1820 | eV |
| Dispersion Energy | -0.8878 | eV |
| Total Bonding Energy | -286.2304 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000005871 |
| Orthogonalized Fragments: | 0.00026340622976 |
| SCF: | 0.00042668459697 |
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 | 35.35730210 |
| quad-xy | 19.66841333 |
| quad-xz | -1.62901724 |
| quad-yy | 29.03601892 |
| quad-yz | -1.35851573 |
| quad-zz | -64.39332102 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 3.75000 | 3.80606 |
Timing
| Factor | |
|---|---|
| Cpu | 1644.13 |
| System | 62.76 |
| Elapsed | 1718.84 |
Report data
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