GENERAL INFO
| Title: | Fluvalinate-tau_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419035 |
| 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 | 1.736631 |
| F2 | C25 | 1.337234 |
| F3 | C25 | 1.342338 |
| F4 | C25 | 1.342677 |
| O5 | C16 | 1.432092 |
| O5 | C14 | 1.336826 |
| O6 | C14 | 1.200128 |
| O7 | C30 | 1.368073 |
| O7 | C26 | 1.363989 |
| N8 | C15 | 1.366211 |
| N8 | C11 | 1.438214 |
| N8 | H44 | 1.008968 |
| N9 | C27 | 1.148030 |
| C10 | C12 | 1.525309 |
| C10 | C13 | 1.524353 |
| C10 | C11 | 1.542303 |
| C10 | H36 | 1.093838 |
| C11 | H37 | 1.093260 |
| C11 | C14 | 1.524404 |
| C12 | H40 | 1.092405 |
| C12 | H39 | 1.090550 |
| C12 | H38 | 1.090141 |
| C13 | H41 | 1.090724 |
| C13 | H43 | 1.091225 |
| C13 | H42 | 1.090630 |
| C15 | C18 | 1.401132 |
| C15 | C17 | 1.406915 |
| C16 | C27 | 1.462501 |
| C16 | H45 | 1.094175 |
| C16 | C19 | 1.510203 |
| C17 | C21 | 1.377383 |
| C18 | H46 | 1.081213 |
| C18 | C22 | 1.381407 |
| C19 | C24 | 1.391806 |
| C19 | C23 | 1.386361 |
| C20 | C22 | 1.386255 |
| C20 | C25 | 1.489960 |
| C20 | C21 | 1.391074 |
| C21 | H47 | 1.082855 |
| C22 | H48 | 1.080757 |
| C23 | C26 | 1.389349 |
| C23 | H49 | 1.082676 |
| C24 | H50 | 1.083409 |
| C24 | C28 | 1.384758 |
| C26 | C29 | 1.385959 |
| C28 | H51 | 1.081838 |
| C28 | C29 | 1.387734 |
| C29 | H52 | 1.082609 |
| C30 | C31 | 1.389455 |
| C30 | C32 | 1.389750 |
| C31 | H53 | 1.082915 |
| C31 | C33 | 1.386189 |
| C32 | C34 | 1.388258 |
| C32 | H54 | 1.081801 |
| C33 | H55 | 1.082370 |
| C33 | C35 | 1.388576 |
| C34 | H56 | 1.082551 |
| C34 | C35 | 1.387108 |
| C35 | H57 | 1.081950 |
Solvation input
| CPCM Dielectric | -0.03644896Eh |
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 | -2099.13131880 | Eh |
| Nuclear Repulsion | 4146.75839597 | Eh |
| Electronic Energy | -6245.88971477 | Eh |
| One Electron Energy | -11127.66009630 | Eh |
| Two Electron Energy | 4881.77038153 | Eh |
| Potential Energy | -4190.93084000 | Eh |
| Kinetic Energy | 2091.79952120 | Eh |
| Virial Ratio | 2.00350502 | |
| Dispersion correction | -0.040541137 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.73850 | -32.38767 | 1.35084 |
| y | -0.77370 | 1.94290 | 1.16920 |
| z | -15.76760 | 15.36465 | -0.40295 |
| μ [Debye] | 4.65514 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.1313188 | Eh |
| Final Single Point Energy | -2099.17185994 | |
| CPCM Dielectric | -0.03644896 | Eh |
| Nuclear Repulsion | 4146.75839597 | Eh |
| Dispersion correction | -0.040541137 | Eh |
Report data
This HTML file
