GENERAL INFO
| Title: | opt_styreneO_0_1_1246741_out |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4918 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C8H8O |
| 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 | -85.5993 | eV |
| Kinetic Energy | 100.1591 | eV |
| Coulomb (Steric+OrbInt) Energy | -22.7359 | eV |
| XC Energy | -94.3577 | eV |
| Solvation | -0.2087 | eV |
| Dispersion Energy | -0.5041 | eV |
| Total Bonding Energy | -103.2466 | 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 | 1.98877112 |
| quad-xy | 1.38726782 |
| quad-xz | -7.30344248 |
| quad-yy | 5.24701113 |
| quad-yz | 0.01760864 |
| quad-zz | -7.23578225 |
Timing
| Factor | |
|---|---|
| Cpu | 46.75 |
| System | 0.86 |
| Elapsed | 48.72 |
Report data
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