GENERAL INFO
| Title: | Fluvalinate-tau_CONF14_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460193 |
| 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 | 1.735354 |
| F2 | C25 | 1.344322 |
| F3 | C25 | 1.341392 |
| F4 | C25 | 1.336434 |
| O5 | C14 | 1.333877 |
| O5 | C16 | 1.420294 |
| O6 | C14 | 1.202134 |
| O7 | C26 | 1.366264 |
| O7 | C30 | 1.373382 |
| N8 | C11 | 1.439060 |
| N8 | C15 | 1.366449 |
| N8 | H44 | 1.009415 |
| N9 | C27 | 1.150406 |
| C10 | C13 | 1.523746 |
| C10 | C11 | 1.542793 |
| C10 | H36 | 1.093315 |
| C10 | C12 | 1.525697 |
| C11 | H37 | 1.093280 |
| C11 | C14 | 1.522274 |
| C12 | H38 | 1.091958 |
| C12 | H39 | 1.090364 |
| C12 | H40 | 1.090412 |
| C13 | H43 | 1.091089 |
| C13 | H42 | 1.090486 |
| C13 | H41 | 1.090784 |
| C15 | C18 | 1.402871 |
| C15 | C17 | 1.404639 |
| C16 | C27 | 1.468460 |
| C16 | H45 | 1.093377 |
| C16 | C19 | 1.506333 |
| C17 | C21 | 1.380247 |
| C18 | H46 | 1.081283 |
| C18 | C22 | 1.379079 |
| C19 | C24 | 1.386354 |
| C19 | C23 | 1.390724 |
| C20 | C22 | 1.389955 |
| C20 | C25 | 1.490229 |
| C20 | C21 | 1.388687 |
| C21 | H47 | 1.081984 |
| C22 | H48 | 1.082091 |
| C23 | H49 | 1.084284 |
| C23 | C26 | 1.386105 |
| C24 | H50 | 1.082172 |
| C24 | C28 | 1.388291 |
| C26 | C29 | 1.390565 |
| C28 | H51 | 1.081463 |
| C28 | C29 | 1.383987 |
| C29 | H52 | 1.082281 |
| C30 | C32 | 1.387447 |
| C30 | C31 | 1.389545 |
| C31 | H53 | 1.082593 |
| C31 | C33 | 1.388159 |
| C32 | C34 | 1.387155 |
| C32 | H54 | 1.082439 |
| C33 | C35 | 1.388422 |
| C33 | H55 | 1.082076 |
| C34 | H56 | 1.082036 |
| C34 | C35 | 1.388298 |
| C35 | H57 | 1.081417 |
Solvation input
| CPCM Dielectric | -0.04278753Eh |
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 | -2099.11911565 | Eh |
| Nuclear Repulsion | 4150.14200074 | Eh |
| Electronic Energy | -6249.26111639 | Eh |
| One Electron Energy | -11135.30004478 | Eh |
| Two Electron Energy | 4886.03892839 | Eh |
| Potential Energy | -4190.90994973 | Eh |
| Kinetic Energy | 2091.79083408 | Eh |
| Virial Ratio | 2.00350335 | |
| Dispersion correction | -0.039954849 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.57563 | -32.19042 | 2.38521 |
| y | -3.96994 | 3.77646 | -0.19347 |
| z | -19.42537 | 17.03563 | -2.38974 |
| μ [Debye] | 8.59621 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11911565 | Eh |
| Final Single Point Energy | -2099.1590705 | |
| CPCM Dielectric | -0.04278753 | Eh |
| Nuclear Repulsion | 4150.14200074 | Eh |
| Dispersion correction | -0.039954849 | Eh |
Report data
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