GENERAL INFO
| Title: | frq_ts_ts2-ic-dha_2_5_1237883_out |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4956 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C30H47FeN5O |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( 4. 2. 1 ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 2 |
| Multiplicity: | 5 |
| Spin polarization: | 4 |
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 | -373.1821 | eV |
| Kinetic Energy | 472.5408 | eV |
| Coulomb (Steric+OrbInt) Energy | -134.0074 | eV |
| XC Energy | -430.7362 | eV |
| Solvation | -5.5061 | eV |
| Dispersion Energy | -6.3400 | eV |
| Total Bonding Energy | -477.2310 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000410518 |
| Orthogonalized Fragments: | 0.00057301038060 |
| SCF: | 0.00063622118639 |
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 | 42.30865526 |
| quad-xy | 2.09829627 |
| quad-xz | 5.80613360 |
| quad-yy | -19.90365475 |
| quad-yz | 0.65433094 |
| quad-zz | -22.40500051 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 6.00000 | 6.05259 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 19.641167 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.796 | 37.016 | 127.291 | 209.103 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 473.509 | 475.286 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 139.969 | 145.930 | |
| G (kJ.mol-1 // kcal.mol-1) | -44315.6 // -10591.7 |
Timing
| Factor | |
|---|---|
| Cpu | 102563.98 |
| System | 1848.46 |
| Elapsed | 105408.95 |
Report data
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