GENERAL INFO
| Title: | Fluvalinate-tau_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412184 |
| 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 | 1.736602 |
| F2 | C25 | 1.341481 |
| F3 | C25 | 1.338077 |
| F4 | C25 | 1.343760 |
| O5 | C14 | 1.337067 |
| O5 | C16 | 1.424522 |
| O6 | C14 | 1.200238 |
| O7 | C30 | 1.367501 |
| O7 | C26 | 1.360793 |
| N8 | C11 | 1.439440 |
| N8 | H44 | 1.008900 |
| N8 | C15 | 1.361445 |
| N9 | C27 | 1.148488 |
| C10 | C11 | 1.539985 |
| C10 | C13 | 1.524396 |
| C10 | C12 | 1.524062 |
| C10 | H36 | 1.095843 |
| C11 | H37 | 1.094247 |
| C11 | C14 | 1.521807 |
| C12 | H40 | 1.090757 |
| C12 | H39 | 1.089917 |
| C12 | H38 | 1.092395 |
| C13 | H41 | 1.091951 |
| C13 | H42 | 1.090441 |
| C13 | H43 | 1.091324 |
| C15 | C18 | 1.404275 |
| C15 | C17 | 1.406421 |
| C16 | H45 | 1.092408 |
| C16 | C19 | 1.509854 |
| C16 | C27 | 1.466481 |
| C17 | C21 | 1.378917 |
| C18 | H46 | 1.080863 |
| C18 | C22 | 1.380044 |
| C19 | C23 | 1.389997 |
| C19 | C24 | 1.387538 |
| C20 | C22 | 1.390921 |
| C20 | C25 | 1.490882 |
| C20 | C21 | 1.387754 |
| C21 | H47 | 1.081324 |
| C22 | H48 | 1.082683 |
| C23 | H49 | 1.084181 |
| C23 | C26 | 1.386816 |
| C24 | H50 | 1.081886 |
| C24 | C28 | 1.387436 |
| C26 | C29 | 1.390875 |
| C28 | H51 | 1.081923 |
| C28 | C29 | 1.385682 |
| C29 | H52 | 1.081460 |
| C30 | C32 | 1.388335 |
| C30 | C31 | 1.389535 |
| C31 | C33 | 1.388135 |
| C31 | H53 | 1.082497 |
| C32 | H54 | 1.082450 |
| C32 | C34 | 1.386346 |
| C33 | H55 | 1.082452 |
| C33 | C35 | 1.387847 |
| C34 | C35 | 1.388121 |
| C34 | H56 | 1.082333 |
| C35 | H57 | 1.081989 |
Solvation input
| CPCM Dielectric | -0.03746518Eh |
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 | -2099.13076737 | Eh |
| Nuclear Repulsion | 4112.14366598 | Eh |
| Electronic Energy | -6211.27443335 | Eh |
| One Electron Energy | -11058.96897781 | Eh |
| Two Electron Energy | 4847.69454446 | Eh |
| Potential Energy | -4190.92243121 | Eh |
| Kinetic Energy | 2091.79166384 | Eh |
| Virial Ratio | 2.00350853 | |
| Dispersion correction | -0.039494816 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.01802 | -29.90679 | 0.11123 |
| y | -3.90424 | 4.71947 | 0.81523 |
| z | -0.82789 | -0.40841 | -1.23630 |
| μ [Debye] | 3.77473 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13076737 | Eh |
| Final Single Point Energy | -2099.17026218 | |
| CPCM Dielectric | -0.03746518 | Eh |
| Nuclear Repulsion | 4112.14366598 | Eh |
| Dispersion correction | -0.039494816 | Eh |
Report data
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