GENERAL INFO
| Title: | Fluvalinate-tau_CONF130_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412224 |
| 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 | 1.735551 |
| F2 | C25 | 1.340299 |
| F3 | C25 | 1.337780 |
| F4 | C25 | 1.344932 |
| O5 | C14 | 1.335570 |
| O5 | C16 | 1.416278 |
| O6 | C14 | 1.199623 |
| O7 | C26 | 1.362662 |
| O7 | C30 | 1.370472 |
| N8 | H44 | 1.009231 |
| N8 | C11 | 1.437867 |
| N8 | C15 | 1.365759 |
| N9 | C27 | 1.148637 |
| C10 | C12 | 1.525713 |
| C10 | H36 | 1.093571 |
| C10 | C13 | 1.524286 |
| C10 | C11 | 1.543127 |
| C11 | H37 | 1.093370 |
| C11 | C14 | 1.524815 |
| C12 | H40 | 1.090546 |
| C12 | H39 | 1.090301 |
| C12 | H38 | 1.092244 |
| C13 | H41 | 1.090663 |
| C13 | H43 | 1.090901 |
| C13 | H42 | 1.090298 |
| C15 | C17 | 1.406964 |
| C15 | C18 | 1.401531 |
| C16 | C27 | 1.468605 |
| C16 | H45 | 1.093790 |
| C16 | C19 | 1.509624 |
| C17 | C21 | 1.377990 |
| C18 | H46 | 1.081155 |
| C18 | C22 | 1.381552 |
| C19 | C24 | 1.387391 |
| C19 | C23 | 1.389443 |
| C20 | C21 | 1.390768 |
| C20 | C22 | 1.387388 |
| C20 | C25 | 1.491055 |
| C21 | H47 | 1.082434 |
| C22 | H48 | 1.081374 |
| C23 | H49 | 1.083057 |
| C23 | C26 | 1.387427 |
| C24 | C28 | 1.387721 |
| C24 | H50 | 1.082640 |
| C26 | C29 | 1.389135 |
| C28 | H51 | 1.081813 |
| C28 | C29 | 1.384941 |
| C29 | H52 | 1.082631 |
| C30 | C31 | 1.390080 |
| C30 | C32 | 1.386715 |
| C31 | C33 | 1.387306 |
| C31 | H53 | 1.083030 |
| C32 | H54 | 1.082907 |
| C32 | C34 | 1.387826 |
| C33 | C35 | 1.388601 |
| C33 | H55 | 1.082473 |
| C34 | C35 | 1.387589 |
| C34 | H56 | 1.082421 |
| C35 | H57 | 1.082063 |
Solvation input
| CPCM Dielectric | -0.03788541Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.13073797 | Eh |
| Nuclear Repulsion | 4063.55787041 | Eh |
| Electronic Energy | -6162.68860839 | Eh |
| One Electron Energy | -10961.52485818 | Eh |
| Two Electron Energy | 4798.83624979 | Eh |
| Potential Energy | -4190.92427674 | Eh |
| Kinetic Energy | 2091.79353877 | Eh |
| Virial Ratio | 2.00350761 | |
| Dispersion correction | -0.037962943 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.88759 | -27.94687 | 1.94072 |
| y | -8.87408 | 8.44069 | -0.43339 |
| z | -42.88986 | 39.53295 | -3.35690 |
| μ [Debye] | 9.91726 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13073797 | Eh |
| Final Single Point Energy | -2099.16870092 | |
| CPCM Dielectric | -0.03788541 | Eh |
| Nuclear Repulsion | 4063.55787041 | Eh |
| Dispersion correction | -0.037962943 | Eh |
Report data
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