GENERAL INFO
| Title: | Cyflumetofen_CONF534_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347511 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H24F3NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.337283 |
| F2 | C27 | 1.334419 |
| F3 | C27 | 1.340399 |
| O4 | C21 | 1.312206 |
| O4 | C28 | 1.440141 |
| O5 | C20 | 1.199808 |
| O6 | C21 | 1.195779 |
| O7 | C32 | 1.405097 |
| O7 | C31 | 1.402654 |
| N8 | C23 | 1.148529 |
| C9 | C13 | 1.533425 |
| C9 | C10 | 1.523901 |
| C9 | C12 | 1.534157 |
| C9 | C11 | 1.527557 |
| C10 | C16 | 1.390603 |
| C10 | C17 | 1.397489 |
| C11 | H33 | 1.091449 |
| C11 | H34 | 1.091844 |
| C11 | H35 | 1.091569 |
| C12 | H37 | 1.091809 |
| C12 | H36 | 1.091168 |
| C12 | H38 | 1.092269 |
| C13 | H40 | 1.090819 |
| C13 | H41 | 1.092112 |
| C13 | H39 | 1.091671 |
| C14 | C21 | 1.546252 |
| C14 | C15 | 1.522760 |
| C14 | C20 | 1.556858 |
| C14 | C23 | 1.458794 |
| C15 | C18 | 1.385566 |
| C15 | C19 | 1.394004 |
| C16 | C18 | 1.389992 |
| C16 | H42 | 1.081156 |
| C17 | H43 | 1.082851 |
| C17 | C19 | 1.381848 |
| C18 | H44 | 1.082610 |
| C19 | H45 | 1.082072 |
| C20 | C22 | 1.493195 |
| C22 | C24 | 1.402014 |
| C22 | C25 | 1.389848 |
| C24 | C26 | 1.385933 |
| C24 | C27 | 1.502915 |
| C25 | C29 | 1.386854 |
| C25 | H46 | 1.080748 |
| C26 | C30 | 1.387521 |
| C26 | H47 | 1.080879 |
| C28 | H48 | 1.088793 |
| C28 | C31 | 1.507219 |
| C28 | H49 | 1.090091 |
| C29 | C30 | 1.382461 |
| C29 | H50 | 1.081383 |
| C30 | H51 | 1.081529 |
| C31 | H53 | 1.099424 |
| C31 | H52 | 1.097946 |
| C32 | H56 | 1.089371 |
| C32 | H55 | 1.096733 |
| C32 | H54 | 1.096516 |
Solvation input
| CPCM Dielectric | -0.03697397Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.36008575 | Eh |
| Nuclear Repulsion | 3440.56509849 | Eh |
| Electronic Energy | -5024.92518424 | Eh |
| One Electron Energy | -9012.78500985 | Eh |
| Two Electron Energy | 3987.85982560 | Eh |
| Potential Energy | -3162.25754452 | Eh |
| Kinetic Energy | 1577.89745877 | Eh |
| Virial Ratio | 2.00409572 | |
| Dispersion correction | -0.033107733 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.56584 | -52.95487 | 1.61096 |
| y | 3.82759 | -2.36369 | 1.46390 |
| z | -6.91487 | 7.32012 | 0.40525 |
| μ [Debye] | 5.62791 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.36008575 | Eh |
| Final Single Point Energy | -1584.39319348 | |
| CPCM Dielectric | -0.03697397 | Eh |
| Nuclear Repulsion | 3440.56509849 | Eh |
| Dispersion correction | -0.033107733 | Eh |
Report data
This HTML file
