GENERAL INFO
| Title: | /monocopper react_mecn_opt |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3458 |
| Program: | ADF 2017 |
| Author: | Swart, Marcel |
| Formula: | C2H3N |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(3V) |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
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 | -24.7620 | eV |
| Kinetic Energy | 33.3146 | eV |
| Coulomb (Steric+OrbInt) Energy | -13.4079 | eV |
| XC Energy | -32.0562 | eV |
| Solvation | -0.3874 | eV |
| Dispersion Energy | -0.0202 | eV |
| Total Bonding Energy | -37.3193 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000000298 |
| Orthogonalized Fragments: | 0.00003573564248 |
| SCF: | 0.00007604055539 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Quadrupole Moment (Buckingham convention)
| quad-xx | 1.05009308 |
| quad-xy | -0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 1.05009308 |
| quad-yz | -0.00000000 |
| quad-zz | -2.10018616 |
Timing
| Factor | |
|---|---|
| Cpu | 13.30 |
| System | 0.33 |
| Elapsed | 13.90 |
Report data
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