GENERAL INFO
| Title: | Fluvalinate-tau_CONF130_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/418989 |
| 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 | 1.734735 |
| F2 | C25 | 1.339778 |
| F3 | C25 | 1.337875 |
| F4 | C25 | 1.344789 |
| O5 | C16 | 1.417221 |
| O5 | C14 | 1.334424 |
| O6 | C14 | 1.201597 |
| O7 | C26 | 1.367356 |
| O7 | C30 | 1.375547 |
| N8 | H44 | 1.009706 |
| N8 | C11 | 1.440635 |
| N8 | C15 | 1.368734 |
| N9 | C27 | 1.150256 |
| C10 | H36 | 1.093244 |
| C10 | C13 | 1.524004 |
| C10 | C11 | 1.542809 |
| C10 | C12 | 1.526042 |
| C11 | H37 | 1.092725 |
| C11 | C14 | 1.523463 |
| C12 | H40 | 1.090411 |
| C12 | H39 | 1.090203 |
| C12 | H38 | 1.092436 |
| C13 | H41 | 1.090680 |
| C13 | H43 | 1.090923 |
| C13 | H42 | 1.090304 |
| C15 | C17 | 1.405806 |
| C15 | C18 | 1.401461 |
| C16 | C27 | 1.467565 |
| C16 | H45 | 1.093361 |
| C16 | C19 | 1.508826 |
| C17 | C21 | 1.378846 |
| C18 | H46 | 1.081087 |
| C18 | C22 | 1.381137 |
| C19 | C24 | 1.387338 |
| C19 | C23 | 1.389258 |
| C20 | C21 | 1.390111 |
| C20 | C22 | 1.388180 |
| C20 | C25 | 1.490382 |
| C21 | H47 | 1.082196 |
| C22 | H48 | 1.081429 |
| C23 | H49 | 1.083354 |
| C23 | C26 | 1.386930 |
| C24 | H50 | 1.082262 |
| C24 | C28 | 1.387929 |
| C26 | C29 | 1.388936 |
| C28 | H51 | 1.081506 |
| C28 | C29 | 1.385192 |
| C29 | H52 | 1.082390 |
| C30 | C31 | 1.389661 |
| C30 | C32 | 1.386530 |
| C31 | C33 | 1.387348 |
| C31 | H53 | 1.082899 |
| C32 | H54 | 1.082581 |
| C32 | C34 | 1.387924 |
| C33 | C35 | 1.388629 |
| C33 | H55 | 1.082269 |
| C34 | C35 | 1.387781 |
| C34 | H56 | 1.082045 |
| C35 | H57 | 1.081692 |
Solvation input
| CPCM Dielectric | -0.04438217Eh |
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 | -2099.11687644 | Eh |
| Nuclear Repulsion | 4082.89775651 | Eh |
| Electronic Energy | -6182.01463294 | Eh |
| One Electron Energy | -11000.24946602 | Eh |
| Two Electron Energy | 4818.23483308 | Eh |
| Potential Energy | -4190.90071346 | Eh |
| Kinetic Energy | 2091.78383702 | Eh |
| Virial Ratio | 2.00350564 | |
| Dispersion correction | -0.038632051 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.76108 | -27.71258 | 2.04849 |
| y | -8.12164 | 7.72894 | -0.39270 |
| z | -43.07197 | 39.64938 | -3.42258 |
| μ [Debye] | 10.18770 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11687644 | Eh |
| Final Single Point Energy | -2099.15550849 | |
| CPCM Dielectric | -0.04438217 | Eh |
| Nuclear Repulsion | 4082.89775651 | Eh |
| Dispersion correction | -0.038632051 | Eh |
Report data
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