GENERAL INFO
| Title: | Fluvalinate-tau_CONF38_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419013 |
| 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 | 1.736317 |
| F2 | C25 | 1.343370 |
| F3 | C25 | 1.338065 |
| F4 | C25 | 1.341895 |
| O5 | C14 | 1.334522 |
| O5 | C16 | 1.423206 |
| O6 | C14 | 1.200977 |
| O7 | C26 | 1.364740 |
| O7 | C30 | 1.367644 |
| N8 | C11 | 1.437532 |
| N8 | C15 | 1.362921 |
| N8 | H44 | 1.007942 |
| N9 | C27 | 1.148654 |
| C10 | C11 | 1.543947 |
| C10 | H36 | 1.094544 |
| C10 | C12 | 1.523814 |
| C10 | C13 | 1.525163 |
| C11 | H37 | 1.093477 |
| C11 | C14 | 1.522173 |
| C12 | H38 | 1.091044 |
| C12 | H39 | 1.090530 |
| C12 | H40 | 1.091401 |
| C13 | H43 | 1.091608 |
| C13 | H42 | 1.090674 |
| C13 | H41 | 1.091331 |
| C15 | C18 | 1.404727 |
| C15 | C17 | 1.405344 |
| C16 | H45 | 1.092265 |
| C16 | C19 | 1.509004 |
| C16 | C27 | 1.466682 |
| C17 | C21 | 1.379537 |
| C18 | H46 | 1.081086 |
| C18 | C22 | 1.379380 |
| C19 | C24 | 1.387692 |
| C19 | C23 | 1.391751 |
| C20 | C22 | 1.390377 |
| C20 | C25 | 1.489311 |
| C20 | C21 | 1.386910 |
| C21 | H47 | 1.081300 |
| C22 | H48 | 1.082799 |
| C23 | H49 | 1.083975 |
| C23 | C26 | 1.383834 |
| C24 | H50 | 1.081846 |
| C24 | C28 | 1.388622 |
| C26 | C29 | 1.390576 |
| C28 | H51 | 1.081909 |
| C28 | C29 | 1.384639 |
| C29 | H52 | 1.082507 |
| C30 | C31 | 1.389967 |
| C30 | C32 | 1.388466 |
| C31 | H53 | 1.082689 |
| C31 | C33 | 1.388032 |
| C32 | H54 | 1.081763 |
| C32 | C34 | 1.386495 |
| C33 | C35 | 1.387658 |
| C33 | H55 | 1.082422 |
| C34 | C35 | 1.388201 |
| C34 | H56 | 1.082414 |
| C35 | H57 | 1.081919 |
Solvation input
| CPCM Dielectric | -0.03699743Eh |
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 | -2099.13003781 | Eh |
| Nuclear Repulsion | 4087.06374752 | Eh |
| Electronic Energy | -6186.19378533 | Eh |
| One Electron Energy | -11008.78021453 | Eh |
| Two Electron Energy | 4822.58642920 | Eh |
| Potential Energy | -4190.93566505 | Eh |
| Kinetic Energy | 2091.80562724 | Eh |
| Virial Ratio | 2.00350148 | |
| Dispersion correction | -0.038814492 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.78649 | -30.58187 | 0.20462 |
| y | -11.52612 | 12.36608 | 0.83996 |
| z | 1.15471 | -1.91538 | -0.76067 |
| μ [Debye] | 2.92696 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13003781 | Eh |
| Final Single Point Energy | -2099.1688523 | |
| CPCM Dielectric | -0.03699743 | Eh |
| Nuclear Repulsion | 4087.06374752 | Eh |
| Dispersion correction | -0.038814492 | Eh |
Report data
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