GENERAL INFO
| Title: | Fluvalinate-tau_CONF133_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419040 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.735513 |
| F2 | C25 | 1.344355 |
| F3 | C25 | 1.337458 |
| F4 | C25 | 1.340406 |
| O5 | C14 | 1.337209 |
| O5 | C16 | 1.427569 |
| O6 | C14 | 1.199889 |
| O7 | C26 | 1.365296 |
| O7 | C30 | 1.367291 |
| N8 | H44 | 1.009126 |
| N8 | C15 | 1.362456 |
| N8 | C11 | 1.438236 |
| N9 | C27 | 1.148273 |
| C10 | C12 | 1.523694 |
| C10 | H36 | 1.096191 |
| C10 | C11 | 1.539147 |
| C10 | C13 | 1.524925 |
| C11 | H37 | 1.093662 |
| C11 | C14 | 1.524306 |
| C12 | H39 | 1.090548 |
| C12 | H40 | 1.092178 |
| C12 | H38 | 1.089951 |
| C13 | H41 | 1.091841 |
| C13 | H43 | 1.091680 |
| C13 | H42 | 1.090273 |
| C15 | C17 | 1.406137 |
| C15 | C18 | 1.403071 |
| C16 | H45 | 1.094592 |
| C16 | C19 | 1.508207 |
| C16 | C27 | 1.464935 |
| C17 | C21 | 1.378948 |
| C18 | C22 | 1.379186 |
| C18 | H46 | 1.080882 |
| C19 | C23 | 1.391319 |
| C19 | C24 | 1.387078 |
| C20 | C21 | 1.388850 |
| C20 | C25 | 1.489255 |
| C20 | C22 | 1.389007 |
| C21 | H47 | 1.081706 |
| C22 | H48 | 1.082358 |
| C23 | C26 | 1.385553 |
| C23 | H49 | 1.084605 |
| C24 | C28 | 1.388380 |
| C24 | H50 | 1.082350 |
| C26 | C29 | 1.388582 |
| C28 | H51 | 1.081726 |
| C28 | C29 | 1.384172 |
| C29 | H52 | 1.082540 |
| C30 | C31 | 1.389965 |
| C30 | C32 | 1.389461 |
| C31 | H53 | 1.082845 |
| C31 | C33 | 1.388668 |
| C32 | H54 | 1.082967 |
| C32 | C34 | 1.386868 |
| C33 | H55 | 1.082432 |
| C33 | C35 | 1.387711 |
| C34 | C35 | 1.388589 |
| C34 | H56 | 1.082290 |
| C35 | H57 | 1.081801 |
Solvation input
| CPCM Dielectric | -0.03551506Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.13418665 | Eh |
| Nuclear Repulsion | 3981.99777837 | Eh |
| Electronic Energy | -6081.13196502 | Eh |
| One Electron Energy | -10797.18610247 | Eh |
| Two Electron Energy | 4716.05413745 | Eh |
| Potential Energy | -4190.92867254 | Eh |
| Kinetic Energy | 2091.79448590 | Eh |
| Virial Ratio | 2.00350881 | |
| Dispersion correction | -0.036018035 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.66983 | -30.58501 | 0.08483 |
| y | -18.03952 | 17.55653 | -0.48299 |
| z | 27.51738 | -25.41855 | 2.09883 |
| μ [Debye] | 5.47848 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13418665 | Eh |
| Final Single Point Energy | -2099.17020468 | |
| CPCM Dielectric | -0.03551506 | Eh |
| Nuclear Repulsion | 3981.99777837 | Eh |
| Dispersion correction | -0.036018035 | Eh |
Report data
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