GENERAL INFO
| Title: | Fluvalinate-tau_CONF11_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460189 |
| 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 | 1.735759 |
| F2 | C25 | 1.337570 |
| F3 | C25 | 1.340956 |
| F4 | C25 | 1.344506 |
| O5 | C14 | 1.336286 |
| O5 | C16 | 1.423337 |
| O6 | C14 | 1.202356 |
| O7 | C30 | 1.371071 |
| O7 | C26 | 1.364248 |
| N8 | C11 | 1.441887 |
| N8 | C15 | 1.364618 |
| N8 | H44 | 1.009975 |
| N9 | C27 | 1.150311 |
| C10 | H36 | 1.095491 |
| C10 | C12 | 1.523696 |
| C10 | C11 | 1.538641 |
| C10 | C13 | 1.524270 |
| C11 | H37 | 1.093408 |
| C11 | C14 | 1.521434 |
| C12 | H40 | 1.090249 |
| C12 | H39 | 1.089333 |
| C12 | H38 | 1.091946 |
| C13 | H43 | 1.090958 |
| C13 | H41 | 1.091730 |
| C13 | H42 | 1.089897 |
| C15 | C18 | 1.403240 |
| C15 | C17 | 1.405266 |
| C16 | C27 | 1.466055 |
| C16 | H45 | 1.092344 |
| C16 | C19 | 1.510907 |
| C17 | C21 | 1.378920 |
| C18 | H46 | 1.080478 |
| C18 | C22 | 1.379058 |
| C19 | C24 | 1.387053 |
| C19 | C23 | 1.392473 |
| C20 | C22 | 1.389554 |
| C20 | C25 | 1.489104 |
| C20 | C21 | 1.388051 |
| C21 | H47 | 1.081250 |
| C22 | H48 | 1.082040 |
| C23 | H49 | 1.083413 |
| C23 | C26 | 1.386481 |
| C24 | C28 | 1.388489 |
| C24 | H50 | 1.081920 |
| C26 | C29 | 1.390162 |
| C28 | H51 | 1.081516 |
| C28 | C29 | 1.383771 |
| C29 | H52 | 1.082275 |
| C30 | C32 | 1.388498 |
| C30 | C31 | 1.389908 |
| C31 | C33 | 1.388391 |
| C31 | H53 | 1.082275 |
| C32 | H54 | 1.081979 |
| C32 | C34 | 1.386919 |
| C33 | H55 | 1.082174 |
| C33 | C35 | 1.388246 |
| C34 | C35 | 1.387888 |
| C34 | H56 | 1.082060 |
| C35 | H57 | 1.081708 |
Solvation input
| CPCM Dielectric | -0.04476695Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.11798495 | Eh |
| Nuclear Repulsion | 4154.45784785 | Eh |
| Electronic Energy | -6253.57583280 | Eh |
| One Electron Energy | -11143.35773136 | Eh |
| Two Electron Energy | 4889.78189856 | Eh |
| Potential Energy | -4190.90890838 | Eh |
| Kinetic Energy | 2091.79092343 | Eh |
| Virial Ratio | 2.00350277 | |
| Dispersion correction | -0.040156786 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.83958 | -33.66413 | 0.17545 |
| y | -1.30967 | 2.23056 | 0.92089 |
| z | -16.03135 | 13.95465 | -2.07670 |
| μ [Debye] | 5.79145 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11798495 | Eh |
| Final Single Point Energy | -2099.15814173 | |
| CPCM Dielectric | -0.04476695 | Eh |
| Nuclear Repulsion | 4154.45784785 | Eh |
| Dispersion correction | -0.040156786 | Eh |
Report data
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