GENERAL INFO
| Title: | Fluvalinate-tau_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419028 |
| 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 | 1.735783 |
| F2 | C25 | 1.337049 |
| F3 | C25 | 1.341753 |
| F4 | C25 | 1.344591 |
| O5 | C14 | 1.338622 |
| O5 | C16 | 1.425615 |
| O6 | C14 | 1.200204 |
| O7 | C30 | 1.369405 |
| O7 | C26 | 1.360748 |
| N8 | C11 | 1.442304 |
| N8 | H44 | 1.009334 |
| N8 | C15 | 1.363515 |
| N9 | C27 | 1.148686 |
| C10 | C11 | 1.536475 |
| C10 | C12 | 1.523705 |
| C10 | H36 | 1.095691 |
| C10 | C13 | 1.524762 |
| C11 | H37 | 1.093269 |
| C11 | C14 | 1.522015 |
| C12 | H39 | 1.090851 |
| C12 | H40 | 1.092264 |
| C12 | H38 | 1.089982 |
| C13 | H41 | 1.091738 |
| C13 | H43 | 1.090374 |
| C13 | H42 | 1.092108 |
| C15 | C17 | 1.408888 |
| C15 | C18 | 1.402237 |
| C16 | H45 | 1.092296 |
| C16 | C27 | 1.466090 |
| C16 | C19 | 1.507923 |
| C17 | C21 | 1.376830 |
| C18 | C22 | 1.382096 |
| C18 | H46 | 1.080410 |
| C19 | C23 | 1.387165 |
| C19 | C24 | 1.391093 |
| C20 | C25 | 1.490151 |
| C20 | C22 | 1.387159 |
| C20 | C21 | 1.391220 |
| C21 | H47 | 1.082923 |
| C22 | H48 | 1.081395 |
| C23 | H49 | 1.082880 |
| C23 | C26 | 1.389289 |
| C24 | H50 | 1.082822 |
| C24 | C28 | 1.384365 |
| C26 | C29 | 1.388771 |
| C28 | H51 | 1.081893 |
| C28 | C29 | 1.386596 |
| C29 | H52 | 1.081167 |
| C30 | C31 | 1.386729 |
| C30 | C32 | 1.388930 |
| C31 | C33 | 1.387625 |
| C31 | H53 | 1.082581 |
| C32 | H54 | 1.082961 |
| C32 | C34 | 1.387353 |
| C33 | H55 | 1.082326 |
| C33 | C35 | 1.387973 |
| C34 | H56 | 1.082401 |
| C34 | C35 | 1.388687 |
| C35 | H57 | 1.081995 |
Solvation input
| CPCM Dielectric | -0.03760092Eh |
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 | -2099.12898895 | Eh |
| Nuclear Repulsion | 4111.55089914 | Eh |
| Electronic Energy | -6210.67988809 | Eh |
| One Electron Energy | -11057.94642487 | Eh |
| Two Electron Energy | 4847.26653678 | Eh |
| Potential Energy | -4190.92594954 | Eh |
| Kinetic Energy | 2091.79696059 | Eh |
| Virial Ratio | 2.00350513 | |
| Dispersion correction | -0.039757141 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.14702 | -28.18316 | 0.96387 |
| y | -4.63035 | 5.99412 | 1.36377 |
| z | 10.29560 | -12.25468 | -1.95908 |
| μ [Debye] | 6.54328 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.12898895 | Eh |
| Final Single Point Energy | -2099.16874609 | |
| CPCM Dielectric | -0.03760092 | Eh |
| Nuclear Repulsion | 4111.55089914 | Eh |
| Dispersion correction | -0.039757141 | Eh |
Report data
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