GENERAL INFO
| Title: | cF_BNBQA_frq |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1294 |
| Program: | ADF 2017 |
| Author: | Swart, Marcel |
| Formula: | C58H52Fe2N8O3 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 2 |
| Multiplicity: | 1 |
| Spin polarization: | 0 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.76000 | Å |
| Dielectric Constant (EPSL) | 37.50000 | |
| 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 | -690.9569 | eV |
| Kinetic Energy | 700.1342 | eV |
| Coulomb (Steric+OrbInt) Energy | -64.7036 | eV |
| XC Energy | -753.0426 | eV |
| Solvation | -4.5334 | eV |
| Dispersion Energy | -4.3516 | eV |
| Total Bonding Energy | -817.4539 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000019576 |
| Orthogonalized Fragments: | 0.00078919358601 |
| SCF: | 0.00113152103155 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 14.24590692 |
| quad-xy | 2.48751014 |
| quad-xz | -6.90984334 |
| quad-yy | 25.72502081 |
| quad-yz | -2.68947871 |
| quad-zz | -39.97092773 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 4.23698 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 26.097548 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.642 | 40.448 | 221.756 | 308.846 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 635.875 | 637.652 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 229.091 | 235.053 | |
| G (kJ.mol-1 // kcal.mol-1) | -76587.2 // -18304.8 |
Timing
| Factor | |
|---|---|
| Cpu | 208970.09 |
| System | 13389.56 |
| Elapsed | 227491.31 |
Report data
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