GENERAL INFO
| Title: | opt_c2-bu4n_0_6_inp |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3627 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C41H93FeN6Si3 |
| 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: | 6 |
| Spin polarization: | 5 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.18000 | Å |
| Dielectric Constant (EPSL) | 7.58000 | |
| 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 | -526.1528 | eV |
| Kinetic Energy | 700.6771 | eV |
| Coulomb (Steric+OrbInt) Energy | -236.6921 | eV |
| XC Energy | -731.1103 | eV |
| Solvation | -0.4030 | eV |
| Dispersion Energy | -4.6946 | eV |
| Total Bonding Energy | -798.3756 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000036420 |
| Orthogonalized Fragments: | 0.00074055984079 |
| SCF: | 0.00078660860369 |
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 | 75.82634059 |
| quad-xy | -13.85828492 |
| quad-xz | 6.45665421 |
| quad-yy | -35.99393442 |
| quad-yz | -1.11530941 |
| quad-zz | -39.83240618 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 8.75000 | 8.76220 |
Timing
| Factor | |
|---|---|
| Cpu | 1904.63 |
| System | 38.15 |
| Elapsed | 1994.79 |
Report data
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