GENERAL INFO
| Title: | Fluvalinate-tau_CONF45_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412157 |
| 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 | 1.735075 |
| F2 | C25 | 1.337471 |
| F3 | C25 | 1.340566 |
| F4 | C25 | 1.344702 |
| O5 | C14 | 1.334857 |
| O5 | C16 | 1.423232 |
| O6 | C14 | 1.202771 |
| O7 | C26 | 1.364847 |
| O7 | C30 | 1.372870 |
| N8 | C15 | 1.368545 |
| N8 | C11 | 1.441587 |
| N8 | H44 | 1.009633 |
| N9 | C27 | 1.150271 |
| C10 | C13 | 1.524857 |
| C10 | H36 | 1.093873 |
| C10 | C12 | 1.523930 |
| C10 | C11 | 1.541458 |
| C11 | H37 | 1.092032 |
| C11 | C14 | 1.521372 |
| C12 | H39 | 1.090129 |
| C12 | H38 | 1.090828 |
| C12 | H40 | 1.091255 |
| C13 | H41 | 1.090248 |
| C13 | H42 | 1.090929 |
| C13 | H43 | 1.090932 |
| C15 | C18 | 1.402871 |
| C15 | C17 | 1.404337 |
| C16 | C27 | 1.465804 |
| C16 | H45 | 1.092192 |
| C16 | C19 | 1.509777 |
| C17 | C21 | 1.379255 |
| C18 | H46 | 1.080201 |
| C18 | C22 | 1.379174 |
| C19 | C24 | 1.387535 |
| C19 | C23 | 1.391829 |
| C20 | C22 | 1.388696 |
| C20 | C25 | 1.488902 |
| C20 | C21 | 1.387822 |
| C21 | H47 | 1.081327 |
| C22 | H48 | 1.081887 |
| C23 | H49 | 1.083513 |
| C23 | C26 | 1.386276 |
| C24 | C28 | 1.388591 |
| C24 | H50 | 1.081854 |
| C26 | C29 | 1.389609 |
| C28 | H51 | 1.081548 |
| C28 | C29 | 1.384339 |
| C29 | H52 | 1.082176 |
| C30 | C32 | 1.387269 |
| C30 | C31 | 1.390035 |
| C31 | C33 | 1.387513 |
| C31 | H53 | 1.082601 |
| C32 | H54 | 1.081777 |
| C32 | C34 | 1.387939 |
| C33 | H55 | 1.082083 |
| C33 | C35 | 1.388887 |
| C34 | C35 | 1.387558 |
| C34 | H56 | 1.081965 |
| C35 | H57 | 1.081696 |
Solvation input
| CPCM Dielectric | -0.04473984Eh |
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 | -2099.11672345 | Eh |
| Nuclear Repulsion | 4163.33225181 | Eh |
| Electronic Energy | -6262.44897526 | Eh |
| One Electron Energy | -11161.08717139 | Eh |
| Two Electron Energy | 4898.63819613 | Eh |
| Potential Energy | -4190.92096678 | Eh |
| Kinetic Energy | 2091.80424334 | Eh |
| Virial Ratio | 2.00349578 | |
| Dispersion correction | -0.040619571 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.39645 | -34.33686 | 0.05959 |
| y | -4.50300 | 5.53526 | 1.03226 |
| z | -15.95325 | 14.12161 | -1.83164 |
| μ [Debye] | 5.34625 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11672345 | Eh |
| Final Single Point Energy | -2099.15734302 | |
| CPCM Dielectric | -0.04473984 | Eh |
| Nuclear Repulsion | 4163.33225181 | Eh |
| Dispersion correction | -0.040619571 | Eh |
Report data
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