GENERAL INFO
| Title: | Fluvalinate-tau_CONF106_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460135 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.735179 |
| F2 | C25 | 1.338311 |
| F3 | C25 | 1.340352 |
| F4 | C25 | 1.344667 |
| O5 | C14 | 1.336339 |
| O5 | C16 | 1.424306 |
| O6 | C14 | 1.199924 |
| O7 | C30 | 1.368964 |
| O7 | C26 | 1.361020 |
| N8 | H44 | 1.009338 |
| N8 | C15 | 1.360798 |
| N8 | C11 | 1.436313 |
| N9 | C27 | 1.148291 |
| C10 | C13 | 1.524622 |
| C10 | C12 | 1.523716 |
| C10 | H36 | 1.096270 |
| C10 | C11 | 1.541725 |
| C11 | H37 | 1.093128 |
| C11 | C14 | 1.523290 |
| C12 | H39 | 1.090891 |
| C12 | H40 | 1.092360 |
| C12 | H38 | 1.089742 |
| C13 | H42 | 1.090445 |
| C13 | H41 | 1.091970 |
| C13 | H43 | 1.091566 |
| C15 | C18 | 1.402064 |
| C15 | C17 | 1.408117 |
| C16 | C27 | 1.464864 |
| C16 | H45 | 1.095432 |
| C16 | C19 | 1.511045 |
| C17 | C21 | 1.376868 |
| C18 | C22 | 1.382127 |
| C18 | H46 | 1.080862 |
| C19 | C23 | 1.390348 |
| C19 | C24 | 1.386475 |
| C20 | C22 | 1.387588 |
| C20 | C25 | 1.490677 |
| C20 | C21 | 1.391574 |
| C21 | H47 | 1.082636 |
| C22 | H48 | 1.081788 |
| C23 | C26 | 1.388336 |
| C23 | H49 | 1.083669 |
| C24 | H50 | 1.082455 |
| C24 | C28 | 1.387425 |
| C26 | C29 | 1.390556 |
| C28 | H51 | 1.081936 |
| C28 | C29 | 1.383644 |
| C29 | H52 | 1.082726 |
| C30 | C31 | 1.386980 |
| C30 | C32 | 1.389399 |
| C31 | H53 | 1.081994 |
| C31 | C33 | 1.387623 |
| C32 | H54 | 1.082960 |
| C32 | C34 | 1.387438 |
| C33 | C35 | 1.388035 |
| C33 | H55 | 1.082418 |
| C34 | H56 | 1.082489 |
| C34 | C35 | 1.388885 |
| C35 | H57 | 1.082076 |
Solvation input
| CPCM Dielectric | -0.03724855Eh |
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 | -2099.13289588 | Eh |
| Nuclear Repulsion | 3981.53874649 | Eh |
| Electronic Energy | -6080.67164237 | Eh |
| One Electron Energy | -10797.23799372 | Eh |
| Two Electron Energy | 4716.56635135 | Eh |
| Potential Energy | -4190.91642200 | Eh |
| Kinetic Energy | 2091.78352612 | Eh |
| Virial Ratio | 2.00351345 | |
| Dispersion correction | -0.034885541 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.48803 | -34.52068 | 1.96735 |
| y | -13.70365 | 14.09909 | 0.39544 |
| z | 17.11101 | -16.92033 | 0.19068 |
| μ [Debye] | 5.12360 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13289588 | Eh |
| Final Single Point Energy | -2099.16778142 | |
| CPCM Dielectric | -0.03724855 | Eh |
| Nuclear Repulsion | 3981.53874649 | Eh |
| Dispersion correction | -0.034885541 | Eh |
Report data
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