GENERAL INFO
| Title: | /monocopper monoCu_C1_opt |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3484 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C18H18CuN6O2 |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
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) | 2.76000 | 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 | -254.8359 | eV |
| Kinetic Energy | 254.4006 | eV |
| Coulomb (Steric+OrbInt) Energy | -23.0696 | eV |
| XC Energy | -262.7293 | eV |
| Solvation | -1.8017 | eV |
| Dispersion Energy | -1.2023 | eV |
| Total Bonding Energy | -289.2383 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000012764 |
| Orthogonalized Fragments: | 0.00027068978884 |
| SCF: | 0.00039420882211 |
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 | 12.18068170 |
| quad-xy | 9.03786001 |
| quad-xz | -2.45809007 |
| quad-yy | -0.73876780 |
| quad-yz | 7.78447026 |
| quad-zz | -11.44191390 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.00442 |
Timing
| Factor | |
|---|---|
| Cpu | 200.60 |
| System | 12.49 |
| Elapsed | 219.05 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -254.8359 | eV |
| Kinetic Energy | 252.1370 | eV |
| Coulomb (Steric+OrbInt) Energy | -21.3104 | eV |
| XC Energy | -262.2993 | eV |
| Solvation | -1.8630 | eV |
| Dispersion Energy | -1.2023 | eV |
| Total Bonding Energy | -289.3739 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000012764 |
| Orthogonalized Fragments: | 0.00027068978884 |
| SCF: | 0.00039375174581 |
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 | 14.24700268 |
| quad-xy | 9.92020371 |
| quad-xz | -3.05832065 |
| quad-yy | -1.52360972 |
| quad-yz | 7.00834220 |
| quad-zz | -12.72339297 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 0.36884 |
Timing
| Factor | |
|---|---|
| Cpu | 196.52 |
| System | 11.76 |
| Elapsed | 214.45 |
Report data
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