GENERAL INFO
| Title: | opt_thio_0_1_2219704_out |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4913 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C7H8S |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( 4. 2. 1 ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
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) | 2.76000 | 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 | -73.6153 | eV |
| Kinetic Energy | 91.4455 | eV |
| Coulomb (Steric+OrbInt) Energy | -26.3353 | eV |
| XC Energy | -83.6475 | eV |
| Solvation | -0.1193 | eV |
| Dispersion Energy | -0.4468 | eV |
| Total Bonding Energy | -92.7187 | eV |
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 | 5.85373358 |
| quad-xy | -5.45833247 |
| quad-xz | -0.00875336 |
| quad-yy | 2.44449202 |
| quad-yz | -0.00048296 |
| quad-zz | -8.29822560 |
Timing
| Factor | |
|---|---|
| Cpu | 13.67 |
| System | 1.69 |
| Elapsed | 16.80 |
Report data
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