GENERAL INFO
| Title: | Fluvalinate-tau_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419015 |
| 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 | 1.736179 |
| F2 | C25 | 1.342434 |
| F3 | C25 | 1.343372 |
| F4 | C25 | 1.337051 |
| O5 | C16 | 1.425770 |
| O5 | C14 | 1.338756 |
| O6 | C14 | 1.200496 |
| O7 | C30 | 1.365790 |
| O7 | C26 | 1.366784 |
| N8 | H44 | 1.009767 |
| N8 | C15 | 1.362172 |
| N8 | C11 | 1.447020 |
| N9 | C27 | 1.148544 |
| C10 | H36 | 1.095208 |
| C10 | C12 | 1.523707 |
| C10 | C13 | 1.524984 |
| C10 | C11 | 1.528946 |
| C11 | C14 | 1.521567 |
| C11 | H37 | 1.090960 |
| C12 | H40 | 1.089581 |
| C12 | H38 | 1.090831 |
| C12 | H39 | 1.092592 |
| C13 | H42 | 1.092625 |
| C13 | H43 | 1.090690 |
| C13 | H41 | 1.090478 |
| C15 | C18 | 1.404318 |
| C15 | C17 | 1.406069 |
| C16 | C27 | 1.463533 |
| C16 | H45 | 1.094514 |
| C16 | C19 | 1.509254 |
| C17 | C21 | 1.380439 |
| C18 | H46 | 1.080447 |
| C18 | C22 | 1.377840 |
| C19 | C24 | 1.387820 |
| C19 | C23 | 1.390181 |
| C20 | C22 | 1.391561 |
| C20 | C25 | 1.490506 |
| C20 | C21 | 1.386739 |
| C21 | H47 | 1.081284 |
| C22 | H48 | 1.082888 |
| C23 | H49 | 1.084792 |
| C23 | C26 | 1.385973 |
| C24 | H50 | 1.082467 |
| C24 | C28 | 1.386727 |
| C26 | C29 | 1.387605 |
| C28 | H51 | 1.081886 |
| C28 | C29 | 1.385950 |
| C29 | H52 | 1.082633 |
| C30 | C31 | 1.390940 |
| C30 | C32 | 1.389844 |
| C31 | C33 | 1.385244 |
| C31 | H53 | 1.082871 |
| C32 | H54 | 1.081927 |
| C32 | C34 | 1.389374 |
| C33 | C35 | 1.389341 |
| C33 | H55 | 1.082374 |
| C34 | H56 | 1.082574 |
| C34 | C35 | 1.386403 |
| C35 | H57 | 1.081939 |
Solvation input
| CPCM Dielectric | -0.03712813Eh |
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 | -2099.12999358 | Eh |
| Nuclear Repulsion | 4130.91600959 | Eh |
| Electronic Energy | -6230.04600317 | Eh |
| One Electron Energy | -11096.76579928 | Eh |
| Two Electron Energy | 4866.71979611 | Eh |
| Potential Energy | -4190.92238675 | Eh |
| Kinetic Energy | 2091.79239318 | Eh |
| Virial Ratio | 2.00350781 | |
| Dispersion correction | -0.039058285 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.59675 | -33.34468 | 2.25206 |
| y | -3.20174 | 3.59863 | 0.39689 |
| z | -2.69882 | 1.73699 | -0.96182 |
| μ [Debye] | 6.30571 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.12999358 | Eh |
| Final Single Point Energy | -2099.16905186 | |
| CPCM Dielectric | -0.03712813 | Eh |
| Nuclear Repulsion | 4130.91600959 | Eh |
| Dispersion correction | -0.039058285 | Eh |
Report data
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