GENERAL INFO
| Title: | /monocopper monoCu_CaltA3_frq |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3476 |
| Program: | ADF 2017 |
| Author: | Swart, Marcel |
| Formula: | C18H18CuN6O2 |
| 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: | 1 |
| 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 | -255.9185 | eV |
| Kinetic Energy | 249.4909 | eV |
| Coulomb (Steric+OrbInt) Energy | -16.0690 | eV |
| XC Energy | -263.7227 | eV |
| Solvation | -1.9574 | eV |
| Dispersion Energy | -1.1811 | eV |
| Total Bonding Energy | -289.3579 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000008978 |
| Orthogonalized Fragments: | 0.00026201985536 |
| SCF: | 0.00039014985074 |
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 | 8.15521805 |
| quad-xy | 9.94010788 |
| quad-xz | -7.14227764 |
| quad-yy | 11.54048254 |
| quad-yz | 4.84484649 |
| quad-zz | -19.69570059 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.00464 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 9.228245 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.946 | 35.234 | 80.679 | 159.859 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 225.457 | 227.234 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 83.944 | 89.906 | |
| G (kJ.mol-1 // kcal.mol-1) | -27165 // -6492.6 |
Timing
| Factor | |
|---|---|
| Cpu | 12812.39 |
| System | 551.79 |
| Elapsed | 13799.28 |
Report data
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