GENERAL INFO
| Title: | Fluvalinate-tau_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412188 |
| 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 | 1.736316 |
| F2 | C25 | 1.335583 |
| F3 | C25 | 1.343363 |
| F4 | C25 | 1.343582 |
| O5 | C16 | 1.421465 |
| O5 | C14 | 1.336052 |
| O6 | C14 | 1.200711 |
| O7 | C30 | 1.368323 |
| O7 | C26 | 1.361567 |
| N8 | H44 | 1.008330 |
| N8 | C15 | 1.362580 |
| N8 | C11 | 1.434636 |
| N9 | C27 | 1.148390 |
| C10 | C13 | 1.523647 |
| C10 | C11 | 1.545473 |
| C10 | C12 | 1.525650 |
| C10 | H36 | 1.093503 |
| C11 | H37 | 1.093238 |
| C11 | C14 | 1.521857 |
| C12 | H40 | 1.090511 |
| C12 | H38 | 1.092565 |
| C12 | H39 | 1.090905 |
| C13 | H43 | 1.090724 |
| C13 | H41 | 1.091300 |
| C13 | H42 | 1.090842 |
| C15 | C18 | 1.401716 |
| C15 | C17 | 1.408547 |
| C16 | C27 | 1.467006 |
| C16 | C19 | 1.512097 |
| C16 | H45 | 1.093144 |
| C17 | C21 | 1.376634 |
| C18 | H46 | 1.081243 |
| C18 | C22 | 1.382733 |
| C19 | C24 | 1.386665 |
| C19 | C23 | 1.389930 |
| C20 | C25 | 1.491029 |
| C20 | C22 | 1.387182 |
| C20 | C21 | 1.391463 |
| C21 | H47 | 1.082856 |
| C22 | H48 | 1.081322 |
| C23 | H49 | 1.083669 |
| C23 | C26 | 1.385712 |
| C24 | C28 | 1.388274 |
| C24 | H50 | 1.082300 |
| C26 | C29 | 1.391131 |
| C28 | H51 | 1.081958 |
| C28 | C29 | 1.384679 |
| C29 | H52 | 1.082388 |
| C30 | C31 | 1.387262 |
| C30 | C32 | 1.389481 |
| C31 | C33 | 1.387368 |
| C31 | H53 | 1.082780 |
| C32 | H54 | 1.082858 |
| C32 | C34 | 1.387389 |
| C33 | C35 | 1.387877 |
| C33 | H55 | 1.082363 |
| C34 | H56 | 1.082444 |
| C34 | C35 | 1.388576 |
| C35 | H57 | 1.081968 |
Solvation input
| CPCM Dielectric | -0.03824215Eh |
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 | -2099.13182327 | Eh |
| Nuclear Repulsion | 4066.08565903 | Eh |
| Electronic Energy | -6165.21748230 | Eh |
| One Electron Energy | -10966.69848578 | Eh |
| Two Electron Energy | 4801.48100348 | Eh |
| Potential Energy | -4190.92336385 | Eh |
| Kinetic Energy | 2091.79154058 | Eh |
| Virial Ratio | 2.00350909 | |
| Dispersion correction | -0.037852657 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.52469 | -27.60882 | -0.08412 |
| y | -11.48116 | 11.99654 | 0.51538 |
| z | 17.74271 | -17.27174 | 0.47098 |
| μ [Debye] | 1.78742 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13182327 | Eh |
| Final Single Point Energy | -2099.16967593 | |
| CPCM Dielectric | -0.03824215 | Eh |
| Nuclear Repulsion | 4066.08565903 | Eh |
| Dispersion correction | -0.037852657 | Eh |
Report data
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