GENERAL INFO
| Title: | Fluvalinate-tau_CONF205_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419027 |
| 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 | 1.735809 |
| F2 | C25 | 1.343581 |
| F3 | C25 | 1.336398 |
| F4 | C25 | 1.345017 |
| O5 | C14 | 1.336508 |
| O5 | C16 | 1.425669 |
| O6 | C14 | 1.200259 |
| O7 | C30 | 1.371631 |
| O7 | C26 | 1.361657 |
| N8 | H44 | 1.009767 |
| N8 | C15 | 1.364602 |
| N8 | C11 | 1.440359 |
| N9 | C27 | 1.148326 |
| C10 | C12 | 1.523797 |
| C10 | H36 | 1.096325 |
| C10 | C11 | 1.539621 |
| C10 | C13 | 1.524835 |
| C11 | H37 | 1.093729 |
| C11 | C14 | 1.524518 |
| C12 | H39 | 1.090858 |
| C12 | H40 | 1.092363 |
| C12 | H38 | 1.090011 |
| C13 | H41 | 1.092005 |
| C13 | H43 | 1.091537 |
| C13 | H42 | 1.090370 |
| C15 | C18 | 1.403389 |
| C15 | C17 | 1.404728 |
| C16 | H45 | 1.094318 |
| C16 | C19 | 1.505214 |
| C16 | C27 | 1.467139 |
| C17 | C21 | 1.379772 |
| C18 | H46 | 1.080680 |
| C18 | C22 | 1.378534 |
| C19 | C24 | 1.389968 |
| C19 | C23 | 1.387983 |
| C20 | C25 | 1.489724 |
| C20 | C22 | 1.389502 |
| C20 | C21 | 1.387910 |
| C21 | H47 | 1.081486 |
| C22 | H48 | 1.082673 |
| C23 | H49 | 1.083633 |
| C23 | C26 | 1.390570 |
| C24 | H50 | 1.083081 |
| C24 | C28 | 1.385350 |
| C26 | C29 | 1.387946 |
| C28 | H51 | 1.081841 |
| C28 | C29 | 1.386549 |
| C29 | H52 | 1.082698 |
| C30 | C31 | 1.389497 |
| C30 | C32 | 1.386546 |
| C31 | C33 | 1.387296 |
| C31 | H53 | 1.083263 |
| C32 | H54 | 1.082846 |
| C32 | C34 | 1.388270 |
| C33 | H55 | 1.082179 |
| C33 | C35 | 1.389364 |
| C34 | C35 | 1.387629 |
| C34 | H56 | 1.082397 |
| C35 | H57 | 1.081908 |
Solvation input
| CPCM Dielectric | -0.03781983Eh |
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 | -2099.13435201 | Eh |
| Nuclear Repulsion | 3891.74952882 | Eh |
| Electronic Energy | -5990.88388083 | Eh |
| One Electron Energy | -10616.82897525 | Eh |
| Two Electron Energy | 4625.94509442 | Eh |
| Potential Energy | -4190.92118690 | Eh |
| Kinetic Energy | 2091.78683489 | Eh |
| Virial Ratio | 2.00351256 | |
| Dispersion correction | -0.033076750 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.92885 | -32.64203 | 0.28682 |
| y | -22.83725 | 22.48176 | -0.35549 |
| z | 11.86841 | -9.88252 | 1.98589 |
| μ [Debye] | 5.17952 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13435201 | Eh |
| Final Single Point Energy | -2099.16742876 | |
| CPCM Dielectric | -0.03781983 | Eh |
| Nuclear Repulsion | 3891.74952882 | Eh |
| Dispersion correction | -0.033076750 | Eh |
Report data
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