GENERAL INFO
| Title: | Fluvalinate-tau_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460178 |
| 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 | 1.737355 |
| F2 | C25 | 1.343173 |
| F3 | C25 | 1.342003 |
| F4 | C25 | 1.336602 |
| O5 | C14 | 1.332340 |
| O5 | C16 | 1.421138 |
| O6 | C14 | 1.201731 |
| O7 | C30 | 1.366279 |
| O7 | C26 | 1.361838 |
| N8 | H44 | 1.008524 |
| N8 | C11 | 1.438426 |
| N8 | C15 | 1.363020 |
| N9 | C27 | 1.148887 |
| C10 | C12 | 1.522326 |
| C10 | H36 | 1.094302 |
| C10 | C11 | 1.546331 |
| C10 | C13 | 1.526616 |
| C11 | H37 | 1.094592 |
| C11 | C14 | 1.524930 |
| C12 | H39 | 1.091121 |
| C12 | H38 | 1.089939 |
| C12 | H40 | 1.090848 |
| C13 | H43 | 1.091875 |
| C13 | H41 | 1.092466 |
| C13 | H42 | 1.090454 |
| C15 | C18 | 1.403476 |
| C15 | C17 | 1.404147 |
| C16 | C27 | 1.469662 |
| C16 | H45 | 1.094277 |
| C16 | C19 | 1.508040 |
| C17 | C21 | 1.379155 |
| C18 | H46 | 1.081795 |
| C18 | C22 | 1.379016 |
| C19 | C24 | 1.385655 |
| C19 | C23 | 1.390621 |
| C20 | C22 | 1.390898 |
| C20 | C25 | 1.488965 |
| C20 | C21 | 1.386711 |
| C21 | H47 | 1.081319 |
| C22 | H48 | 1.082739 |
| C23 | C26 | 1.383872 |
| C23 | H49 | 1.084591 |
| C24 | C28 | 1.389592 |
| C24 | H50 | 1.082452 |
| C26 | C29 | 1.391891 |
| C28 | H51 | 1.081867 |
| C28 | C29 | 1.384444 |
| C29 | H52 | 1.082778 |
| C30 | C32 | 1.388362 |
| C30 | C31 | 1.389493 |
| C31 | H53 | 1.082906 |
| C31 | C33 | 1.388166 |
| C32 | H54 | 1.082834 |
| C32 | C34 | 1.386525 |
| C33 | C35 | 1.388059 |
| C33 | H55 | 1.082429 |
| C34 | C35 | 1.388483 |
| C34 | H56 | 1.082430 |
| C35 | H57 | 1.081985 |
Solvation input
| CPCM Dielectric | -0.03966505Eh |
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 | -2099.13059785 | Eh |
| Nuclear Repulsion | 4134.48507529 | Eh |
| Electronic Energy | -6233.61567314 | Eh |
| One Electron Energy | -11103.89073916 | Eh |
| Two Electron Energy | 4870.27506602 | Eh |
| Potential Energy | -4190.93718516 | Eh |
| Kinetic Energy | 2091.80658731 | Eh |
| Virial Ratio | 2.00350128 | |
| Dispersion correction | -0.039307459 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.99550 | -31.75360 | 1.24190 |
| y | -1.66663 | 1.97479 | 0.30816 |
| z | -17.83837 | 14.53054 | -3.30783 |
| μ [Debye] | 9.01498 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13059785 | Eh |
| Final Single Point Energy | -2099.16990531 | |
| CPCM Dielectric | -0.03966505 | Eh |
| Nuclear Repulsion | 4134.48507529 | Eh |
| Dispersion correction | -0.039307459 | Eh |
Report data
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