GENERAL INFO
| Title: | Fluvalinate-tau_CONF377_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460166 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.735917 |
| F2 | C25 | 1.340254 |
| F3 | C25 | 1.336925 |
| F4 | C25 | 1.344740 |
| O5 | C16 | 1.424572 |
| O5 | C14 | 1.335656 |
| O6 | C14 | 1.200130 |
| O7 | C26 | 1.359580 |
| O7 | C30 | 1.373441 |
| N8 | C11 | 1.433955 |
| N8 | H44 | 1.007767 |
| N8 | C15 | 1.359181 |
| N9 | C27 | 1.148339 |
| C10 | C11 | 1.547435 |
| C10 | H36 | 1.094526 |
| C10 | C13 | 1.525559 |
| C10 | C12 | 1.524604 |
| C11 | C14 | 1.522272 |
| C11 | H37 | 1.094241 |
| C12 | H40 | 1.090538 |
| C12 | H39 | 1.090873 |
| C12 | H38 | 1.090658 |
| C13 | H43 | 1.091699 |
| C13 | H41 | 1.091947 |
| C13 | H42 | 1.090614 |
| C15 | C17 | 1.407797 |
| C15 | C18 | 1.402059 |
| C16 | H45 | 1.093966 |
| C16 | C19 | 1.505953 |
| C16 | C27 | 1.468269 |
| C17 | C21 | 1.376522 |
| C18 | C22 | 1.381450 |
| C18 | H46 | 1.081464 |
| C19 | C24 | 1.385242 |
| C19 | C23 | 1.391495 |
| C20 | C21 | 1.390663 |
| C20 | C22 | 1.387713 |
| C20 | C25 | 1.489362 |
| C21 | H47 | 1.082442 |
| C22 | H48 | 1.081682 |
| C23 | C26 | 1.386239 |
| C23 | H49 | 1.083826 |
| C24 | H50 | 1.082397 |
| C24 | C28 | 1.389712 |
| C26 | C29 | 1.392616 |
| C28 | H51 | 1.081885 |
| C28 | C29 | 1.382679 |
| C29 | H52 | 1.082775 |
| C30 | C32 | 1.385558 |
| C30 | C31 | 1.389108 |
| C31 | H53 | 1.083322 |
| C31 | C33 | 1.386988 |
| C32 | H54 | 1.082868 |
| C32 | C34 | 1.388849 |
| C33 | C35 | 1.389655 |
| C33 | H55 | 1.082410 |
| C34 | C35 | 1.387452 |
| C34 | H56 | 1.082399 |
| C35 | H57 | 1.082089 |
Solvation input
| CPCM Dielectric | -0.04038536Eh |
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 | -2099.13428742 | Eh |
| Nuclear Repulsion | 3771.73639521 | Eh |
| Electronic Energy | -5870.87068263 | Eh |
| One Electron Energy | -10377.23242567 | Eh |
| Two Electron Energy | 4506.36174304 | Eh |
| Potential Energy | -4190.93196901 | Eh |
| Kinetic Energy | 2091.79768159 | Eh |
| Virial Ratio | 2.00350732 | |
| Dispersion correction | -0.032598268 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.32884 | -23.94954 | -0.62071 |
| y | -58.91665 | 56.51454 | -2.40211 |
| z | 0.88272 | 0.61408 | 1.49680 |
| μ [Debye] | 7.36499 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13428742 | Eh |
| Final Single Point Energy | -2099.16688569 | |
| CPCM Dielectric | -0.04038536 | Eh |
| Nuclear Repulsion | 3771.73639521 | Eh |
| Dispersion correction | -0.032598268 | Eh |
Report data
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