GENERAL INFO
| Title: | /Neutral fwd_frq_ts_65Fh_0_1 |
| Browse item: | https://iochem.udg.edu:443/browse/handle/100/5862 |
| Program: | ADF 2019 |
| Author: | Santha Bhaskaran, Athul |
| Formula: | C40H6 |
| 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: | 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 | -419.8345 | eV |
| Kinetic Energy | 311.6766 | eV |
| Coulomb (Steric+OrbInt) Energy | 107.4905 | eV |
| XC Energy | -369.2026 | eV |
| Solvation | -0.0677 | eV |
| Dispersion Energy | -1.5531 | eV |
| Total Bonding Energy | -371.4909 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000002769 |
| Orthogonalized Fragments: | 0.00031345824606 |
| SCF: | 0.00113802107593 |
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 |
|---|---|---|---|---|---|
| 10.84858666 | -3.08465072 | -1.69615905 | -9.09702476 | 3.09565922 | -1.75156190 |
Timing
| Factor | |
|---|---|
| Cpu | 394.14 |
| System | 2.88 |
| Elapsed | 398.40 |
Report data
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