GENERAL INFO
| Title: | /monocopper monoCu_A_frq |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3495 |
| Program: | ADF 2017 |
| Author: | Swart, Marcel |
| Formula: | C20H21CuN5 |
| 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: | 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) | 2.53000 | Å |
| Dielectric Constant (EPSL) | 32.60000 | |
| 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 | -253.2179 | eV |
| Kinetic Energy | 259.2622 | eV |
| Coulomb (Steric+OrbInt) Energy | -31.7032 | eV |
| XC Energy | -272.0101 | eV |
| Solvation | -1.4650 | eV |
| Dispersion Energy | -1.1060 | eV |
| Total Bonding Energy | -300.2400 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000007999 |
| Orthogonalized Fragments: | 0.00027334213461 |
| SCF: | 0.00040167080914 |
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 | -11.96438069 |
| quad-xy | 0.13707194 |
| quad-xz | -0.04696514 |
| quad-yy | -13.13212313 |
| quad-yz | 2.05886934 |
| quad-zz | 25.09650382 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.00000 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 10.032438 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.806 | 35.292 | 72.356 | 151.454 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 242.857 | 244.634 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 78.391 | 84.353 | |
| G (kJ.mol-1 // kcal.mol-1) | -28131.7 // -6723.6 |
Timing
| Factor | |
|---|---|
| Cpu | 23399.06 |
| System | 1371.85 |
| Elapsed | 24792.64 |
Report data
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