GENERAL INFO
| Title: | Fluvalinate-tau_CONF187_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419032 |
| 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 | 1.735928 |
| F2 | C25 | 1.337279 |
| F3 | C25 | 1.339252 |
| F4 | C25 | 1.347153 |
| O5 | C16 | 1.421718 |
| O5 | C14 | 1.330757 |
| O6 | C14 | 1.201937 |
| O7 | C26 | 1.362983 |
| O7 | C30 | 1.369865 |
| N8 | C15 | 1.364026 |
| N8 | H44 | 1.008909 |
| N8 | C11 | 1.437008 |
| N9 | C27 | 1.148566 |
| C10 | C13 | 1.523176 |
| C10 | C11 | 1.542276 |
| C10 | H36 | 1.092949 |
| C10 | C12 | 1.526438 |
| C11 | C14 | 1.526027 |
| C11 | H37 | 1.094886 |
| C12 | H40 | 1.090556 |
| C12 | H39 | 1.091729 |
| C12 | H38 | 1.092158 |
| C13 | H42 | 1.091360 |
| C13 | H41 | 1.090773 |
| C13 | H43 | 1.090931 |
| C15 | C18 | 1.402430 |
| C15 | C17 | 1.405703 |
| C16 | C19 | 1.507912 |
| C16 | H45 | 1.094043 |
| C16 | C27 | 1.469146 |
| C17 | C21 | 1.378111 |
| C18 | C22 | 1.380256 |
| C18 | H46 | 1.081644 |
| C19 | C23 | 1.385756 |
| C19 | C24 | 1.391525 |
| C20 | C21 | 1.389146 |
| C20 | C25 | 1.489106 |
| C20 | C22 | 1.389880 |
| C21 | H47 | 1.082129 |
| C22 | H48 | 1.082088 |
| C23 | H49 | 1.083473 |
| C23 | C26 | 1.391020 |
| C24 | H50 | 1.083402 |
| C24 | C28 | 1.384156 |
| C26 | C29 | 1.386553 |
| C28 | C29 | 1.387803 |
| C28 | H51 | 1.081837 |
| C29 | H52 | 1.082749 |
| C30 | C31 | 1.387227 |
| C30 | C32 | 1.389683 |
| C31 | H53 | 1.082841 |
| C31 | C33 | 1.387644 |
| C32 | C34 | 1.387383 |
| C32 | H54 | 1.083027 |
| C33 | H55 | 1.082367 |
| C33 | C35 | 1.387889 |
| C34 | H56 | 1.082362 |
| C34 | C35 | 1.388587 |
| C35 | H57 | 1.082019 |
Solvation input
| CPCM Dielectric | -0.03869549Eh |
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 | -2099.13215106 | Eh |
| Nuclear Repulsion | 3924.89824208 | Eh |
| Electronic Energy | -6024.03039314 | Eh |
| One Electron Energy | -10683.59215680 | Eh |
| Two Electron Energy | 4659.56176366 | Eh |
| Potential Energy | -4190.92696460 | Eh |
| Kinetic Energy | 2091.79481355 | Eh |
| Virial Ratio | 2.00350768 | |
| Dispersion correction | -0.034886973 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.11860 | -25.40811 | 0.71049 |
| y | -15.86530 | 16.43244 | 0.56714 |
| z | -37.05863 | 34.37957 | -2.67906 |
| μ [Debye] | 7.19100 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13215106 | Eh |
| Final Single Point Energy | -2099.16703803 | |
| CPCM Dielectric | -0.03869549 | Eh |
| Nuclear Repulsion | 3924.89824208 | Eh |
| Dispersion correction | -0.034886973 | Eh |
Report data
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