GENERAL INFO
| Title: | frq_ts_ts2-sc-t-stilbene_2_3_1246937_out |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4946 |
| 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: | 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) | 2.76000 | 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 | -375.0447 | eV |
| Kinetic Energy | 470.2716 | eV |
| Coulomb (Steric+OrbInt) Energy | -129.5958 | eV |
| XC Energy | -428.6253 | eV |
| Solvation | -5.7558 | eV |
| Dispersion Energy | -6.8097 | eV |
| Total Bonding Energy | -475.5596 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000410564 |
| Orthogonalized Fragments: | 0.00056293213507 |
| SCF: | 0.00064240021074 |
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 | 30.73266341 |
| quad-xy | -0.81525515 |
| quad-xz | -2.62625844 |
| quad-yy | -8.16582361 |
| quad-yz | -0.09691534 |
| quad-zz | -22.56683980 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.19670 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 19.725537 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.796 | 36.932 | 127.819 | 209.548 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 475.180 | 476.957 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 140.008 | 145.970 | |
| G (kJ.mol-1 // kcal.mol-1) | -44147.9 // -10551.6 |
Timing
| Factor | |
|---|---|
| Cpu | 118466.97 |
| System | 1980.76 |
| Elapsed | 121759.63 |
Report data
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