GENERAL INFO
| Title: | L4_ligand |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53730 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | C10H13N3O2S |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Water | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 | |
| COSMO surface area: | 987.156931 | |
| COSMO surface volume: | 1847.234991 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -5.493825 | eV |
| Kinetic Energy | 5.736169 | eV |
| Coulomb (Steric+OrbInt) Energy | -0.712769 | eV |
| XC Energy | -5.968591 | eV |
| Solvation | -0.028956 | eV |
| Dispersion Energy | -0.026419 | eV |
| Total Bonding Energy | -6.494391 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000026595 |
| Orthogonalized Fragments: | 0.00001311264836 |
| SCF: | 0.00002050614113 |
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.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -32.927324 | -29.877947 | 4.866210 | 48.186515 | 11.059245 | -15.259191 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.005629 | eV |
Timing
| Factor | |
|---|---|
| Cpu | 12374.817377 |
| System | 134.292392 |
| Elapsed | 13155.400221 |
Input file
Report data
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