GENERAL INFO
| Title: | Fluvalinate-tau_CONF23_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412165 |
| 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 | 1.735704 |
| F2 | C25 | 1.344727 |
| F3 | C25 | 1.340729 |
| F4 | C25 | 1.336449 |
| O5 | C14 | 1.335456 |
| O5 | C16 | 1.421269 |
| O6 | C14 | 1.202542 |
| O7 | C26 | 1.366525 |
| O7 | C30 | 1.373084 |
| N8 | C11 | 1.444443 |
| N8 | C15 | 1.368277 |
| N8 | H44 | 1.010490 |
| N9 | C27 | 1.150339 |
| C10 | C13 | 1.524515 |
| C10 | C11 | 1.540617 |
| C10 | C12 | 1.524738 |
| C10 | H36 | 1.095718 |
| C11 | H37 | 1.093496 |
| C11 | C14 | 1.522972 |
| C12 | H40 | 1.091846 |
| C12 | H38 | 1.089325 |
| C12 | H39 | 1.090375 |
| C13 | H42 | 1.091599 |
| C13 | H43 | 1.090187 |
| C13 | H41 | 1.090482 |
| C15 | C18 | 1.401978 |
| C15 | C17 | 1.404421 |
| C16 | C27 | 1.468978 |
| C16 | H45 | 1.093521 |
| C16 | C19 | 1.505850 |
| C17 | C21 | 1.379976 |
| C18 | H46 | 1.081350 |
| C18 | C22 | 1.379822 |
| C19 | C24 | 1.386099 |
| C19 | C23 | 1.390691 |
| C20 | C25 | 1.490405 |
| C20 | C22 | 1.389609 |
| C20 | C21 | 1.388777 |
| C21 | H47 | 1.082017 |
| C22 | H48 | 1.082219 |
| C23 | H49 | 1.084309 |
| C23 | C26 | 1.385543 |
| C24 | H50 | 1.082220 |
| C24 | C28 | 1.388583 |
| C26 | C29 | 1.390575 |
| C28 | H51 | 1.081617 |
| C28 | C29 | 1.384358 |
| C29 | H52 | 1.082539 |
| C30 | C31 | 1.387596 |
| C30 | C32 | 1.389437 |
| C31 | C33 | 1.387004 |
| C31 | H53 | 1.082427 |
| C32 | H54 | 1.082687 |
| C32 | C34 | 1.388163 |
| C33 | H55 | 1.082164 |
| C33 | C35 | 1.388130 |
| C34 | C35 | 1.388273 |
| C34 | H56 | 1.081678 |
| C35 | H57 | 1.081134 |
Solvation input
| CPCM Dielectric | -0.04317470Eh |
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 | -2099.11919943 | Eh |
| Nuclear Repulsion | 4148.85412734 | Eh |
| Electronic Energy | -6247.97332677 | Eh |
| One Electron Energy | -11132.91652640 | Eh |
| Two Electron Energy | 4884.94319963 | Eh |
| Potential Energy | -4190.90700701 | Eh |
| Kinetic Energy | 2091.78780758 | Eh |
| Virial Ratio | 2.00350484 | |
| Dispersion correction | -0.039859127 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.61224 | -34.20479 | 2.40745 |
| y | -2.04247 | 1.75441 | -0.28806 |
| z | -17.64260 | 15.13621 | -2.50639 |
| μ [Debye] | 8.86383 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11919943 | Eh |
| Final Single Point Energy | -2099.15905855 | |
| CPCM Dielectric | -0.0431747 | Eh |
| Nuclear Repulsion | 4148.85412734 | Eh |
| Dispersion correction | -0.039859127 | Eh |
Report data
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