GENERAL INFO
| Title: | Fluvalinate-tau_CONF3_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412162 |
| 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 | 1.736192 |
| F2 | C25 | 1.335871 |
| F3 | C25 | 1.342671 |
| F4 | C25 | 1.344058 |
| O5 | C16 | 1.426156 |
| O5 | C14 | 1.335542 |
| O6 | C14 | 1.203137 |
| O7 | C30 | 1.370342 |
| O7 | C26 | 1.366644 |
| N8 | H44 | 1.009952 |
| N8 | C11 | 1.444360 |
| N8 | C15 | 1.362333 |
| N9 | C27 | 1.149872 |
| C10 | C12 | 1.523486 |
| C10 | H36 | 1.095263 |
| C10 | C13 | 1.524470 |
| C10 | C11 | 1.532379 |
| C11 | H37 | 1.090484 |
| C11 | C14 | 1.523320 |
| C12 | H38 | 1.092104 |
| C12 | H39 | 1.089042 |
| C12 | H40 | 1.090500 |
| C13 | H41 | 1.090089 |
| C13 | H43 | 1.091947 |
| C13 | H42 | 1.091167 |
| C15 | C17 | 1.405799 |
| C15 | C18 | 1.404898 |
| C16 | C19 | 1.510718 |
| C16 | C27 | 1.462440 |
| C16 | H45 | 1.094421 |
| C17 | C21 | 1.379363 |
| C18 | C22 | 1.378277 |
| C18 | H46 | 1.080264 |
| C19 | C23 | 1.389678 |
| C19 | C24 | 1.386004 |
| C20 | C25 | 1.487863 |
| C20 | C22 | 1.391390 |
| C20 | C21 | 1.385626 |
| C21 | H47 | 1.080972 |
| C22 | H48 | 1.082794 |
| C23 | H49 | 1.083445 |
| C23 | C26 | 1.384114 |
| C24 | H50 | 1.082214 |
| C24 | C28 | 1.388598 |
| C26 | C29 | 1.391033 |
| C28 | H51 | 1.081597 |
| C28 | C29 | 1.385343 |
| C29 | H52 | 1.082386 |
| C30 | C32 | 1.387483 |
| C30 | C31 | 1.389137 |
| C31 | H53 | 1.082216 |
| C31 | C33 | 1.387692 |
| C32 | C34 | 1.386790 |
| C32 | H54 | 1.082493 |
| C33 | H55 | 1.082081 |
| C33 | C35 | 1.388566 |
| C34 | H56 | 1.082092 |
| C34 | C35 | 1.388276 |
| C35 | H57 | 1.081636 |
Solvation input
| CPCM Dielectric | -0.04273040Eh |
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 | -2099.11648272 | Eh |
| Nuclear Repulsion | 4133.28046098 | Eh |
| Electronic Energy | -6232.39694371 | Eh |
| One Electron Energy | -11101.33079491 | Eh |
| Two Electron Energy | 4868.93385121 | Eh |
| Potential Energy | -4190.92335022 | Eh |
| Kinetic Energy | 2091.80686750 | Eh |
| Virial Ratio | 2.00349440 | |
| Dispersion correction | -0.039784161 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.88354 | -32.25154 | 1.63201 |
| y | 0.75345 | -0.13721 | 0.61624 |
| z | -12.68739 | 10.80717 | -1.88022 |
| μ [Debye] | 6.51932 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11648272 | Eh |
| Final Single Point Energy | -2099.15626688 | |
| CPCM Dielectric | -0.0427304 | Eh |
| Nuclear Repulsion | 4133.28046098 | Eh |
| Dispersion correction | -0.039784161 | Eh |
Report data
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