GENERAL INFO
| Title: | Fluvalinate-tau_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419039 |
| 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 | 1.736106 |
| F2 | C25 | 1.343498 |
| F3 | C25 | 1.341983 |
| F4 | C25 | 1.336651 |
| O5 | C14 | 1.334488 |
| O5 | C16 | 1.419871 |
| O6 | C14 | 1.200439 |
| O7 | C26 | 1.361426 |
| O7 | C30 | 1.369501 |
| N8 | C11 | 1.436335 |
| N8 | C15 | 1.363760 |
| N8 | H44 | 1.008720 |
| N9 | C27 | 1.148839 |
| C10 | C13 | 1.523916 |
| C10 | C11 | 1.543325 |
| C10 | H36 | 1.093479 |
| C10 | C12 | 1.525930 |
| C11 | H37 | 1.094134 |
| C11 | C14 | 1.523846 |
| C12 | H38 | 1.092144 |
| C12 | H39 | 1.090718 |
| C12 | H40 | 1.090697 |
| C13 | H43 | 1.091337 |
| C13 | H41 | 1.091064 |
| C13 | H42 | 1.090875 |
| C15 | C18 | 1.403561 |
| C15 | C17 | 1.404932 |
| C16 | C27 | 1.469382 |
| C16 | H45 | 1.093628 |
| C16 | C19 | 1.506659 |
| C17 | C21 | 1.380031 |
| C18 | H46 | 1.081660 |
| C18 | C22 | 1.379020 |
| C19 | C24 | 1.386447 |
| C19 | C23 | 1.390740 |
| C20 | C22 | 1.390142 |
| C20 | C25 | 1.490448 |
| C20 | C21 | 1.388234 |
| C21 | H47 | 1.081666 |
| C22 | H48 | 1.082458 |
| C23 | H49 | 1.084118 |
| C23 | C26 | 1.386700 |
| C24 | H50 | 1.082454 |
| C24 | C28 | 1.388328 |
| C26 | C29 | 1.390946 |
| C28 | H51 | 1.081817 |
| C28 | C29 | 1.383674 |
| C29 | H52 | 1.082711 |
| C30 | C32 | 1.387438 |
| C30 | C31 | 1.389798 |
| C31 | H53 | 1.082895 |
| C31 | C33 | 1.387731 |
| C32 | C34 | 1.387342 |
| C32 | H54 | 1.082837 |
| C33 | C35 | 1.388402 |
| C33 | H55 | 1.082359 |
| C34 | H56 | 1.082379 |
| C34 | C35 | 1.388005 |
| C35 | H57 | 1.081666 |
Solvation input
| CPCM Dielectric | -0.03675870Eh |
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 | -2099.13295911 | Eh |
| Nuclear Repulsion | 4130.25982224 | Eh |
| Electronic Energy | -6229.39278135 | Eh |
| One Electron Energy | -11095.42174405 | Eh |
| Two Electron Energy | 4866.02896270 | Eh |
| Potential Energy | -4190.93109947 | Eh |
| Kinetic Energy | 2091.79814036 | Eh |
| Virial Ratio | 2.00350647 | |
| Dispersion correction | -0.039140043 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.70321 | -32.43437 | 2.26884 |
| y | -4.91221 | 4.74868 | -0.16353 |
| z | -19.31577 | 16.99619 | -2.31958 |
| μ [Debye] | 8.25785 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13295911 | Eh |
| Final Single Point Energy | -2099.17209915 | |
| CPCM Dielectric | -0.0367587 | Eh |
| Nuclear Repulsion | 4130.25982224 | Eh |
| Dispersion correction | -0.039140043 | Eh |
Report data
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