GENERAL INFO
| Title: | Fluvalinate-tau_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412208 |
| 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 | 1.735776 |
| F2 | C25 | 1.336842 |
| F3 | C25 | 1.342859 |
| F4 | C25 | 1.342817 |
| O5 | C14 | 1.334916 |
| O5 | C16 | 1.430326 |
| O6 | C14 | 1.200707 |
| O7 | C26 | 1.363344 |
| O7 | C30 | 1.368877 |
| N8 | C15 | 1.366176 |
| N8 | C11 | 1.442389 |
| N8 | H44 | 1.009849 |
| N9 | C27 | 1.148104 |
| C10 | H36 | 1.096371 |
| C10 | C12 | 1.523837 |
| C10 | C11 | 1.538048 |
| C10 | C13 | 1.524491 |
| C11 | H37 | 1.093077 |
| C11 | C14 | 1.524227 |
| C12 | H38 | 1.092375 |
| C12 | H40 | 1.090759 |
| C12 | H39 | 1.089706 |
| C13 | H41 | 1.091960 |
| C13 | H42 | 1.090293 |
| C13 | H43 | 1.091113 |
| C15 | C18 | 1.402929 |
| C15 | C17 | 1.404550 |
| C16 | C19 | 1.509439 |
| C16 | H45 | 1.093927 |
| C16 | C27 | 1.462539 |
| C17 | C21 | 1.380606 |
| C18 | H46 | 1.080817 |
| C18 | C22 | 1.378245 |
| C19 | C24 | 1.390663 |
| C19 | C23 | 1.387001 |
| C20 | C22 | 1.390429 |
| C20 | C25 | 1.489448 |
| C20 | C21 | 1.387283 |
| C21 | H47 | 1.081599 |
| C22 | H48 | 1.082499 |
| C23 | H49 | 1.082894 |
| C23 | C26 | 1.387359 |
| C24 | H50 | 1.083288 |
| C24 | C28 | 1.385981 |
| C26 | C29 | 1.388773 |
| C28 | H51 | 1.081856 |
| C28 | C29 | 1.387160 |
| C29 | H52 | 1.082684 |
| C30 | C32 | 1.387727 |
| C30 | C31 | 1.389836 |
| C31 | C33 | 1.387692 |
| C31 | H53 | 1.083417 |
| C32 | C34 | 1.387037 |
| C32 | H54 | 1.083036 |
| C33 | H55 | 1.082146 |
| C33 | C35 | 1.388530 |
| C34 | C35 | 1.388135 |
| C34 | H56 | 1.082515 |
| C35 | H57 | 1.081927 |
Solvation input
| CPCM Dielectric | -0.03637419Eh |
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 | -2099.13323250 | Eh |
| Nuclear Repulsion | 4043.28543119 | Eh |
| Electronic Energy | -6142.41866369 | Eh |
| One Electron Energy | -10920.57011376 | Eh |
| Two Electron Energy | 4778.15145007 | Eh |
| Potential Energy | -4190.93269557 | Eh |
| Kinetic Energy | 2091.79946307 | Eh |
| Virial Ratio | 2.00350596 | |
| Dispersion correction | -0.037219620 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.90390 | -31.25241 | 0.65149 |
| y | -2.20526 | 3.38650 | 1.18125 |
| z | -7.11112 | 6.86430 | -0.24682 |
| μ [Debye] | 3.48579 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.1332325 | Eh |
| Final Single Point Energy | -2099.17045212 | |
| CPCM Dielectric | -0.03637419 | Eh |
| Nuclear Repulsion | 4043.28543119 | Eh |
| Dispersion correction | -0.037219620 | Eh |
Report data
This HTML file
