GENERAL INFO
| Title: | Cyflumetofen_CONF446_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347528 |
| 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 | 1.335681 |
| F2 | C27 | 1.338803 |
| F3 | C27 | 1.336146 |
| O4 | C21 | 1.310703 |
| O4 | C28 | 1.438894 |
| O5 | C20 | 1.197240 |
| O6 | C21 | 1.199134 |
| O7 | C31 | 1.403009 |
| O7 | C32 | 1.405129 |
| N8 | C23 | 1.148783 |
| C9 | C10 | 1.523590 |
| C9 | C13 | 1.533424 |
| C9 | C12 | 1.527609 |
| C9 | C11 | 1.533548 |
| C10 | C16 | 1.392424 |
| C10 | C17 | 1.394804 |
| C11 | H35 | 1.091004 |
| C11 | H33 | 1.091986 |
| C11 | H34 | 1.092134 |
| C12 | H38 | 1.091660 |
| C12 | H37 | 1.091323 |
| C12 | H36 | 1.091920 |
| C13 | H41 | 1.091734 |
| C13 | H39 | 1.092259 |
| C13 | H40 | 1.091269 |
| C14 | C23 | 1.459142 |
| C14 | C21 | 1.534932 |
| C14 | C20 | 1.565658 |
| C14 | C15 | 1.531662 |
| C15 | C19 | 1.390454 |
| C15 | C18 | 1.389321 |
| C16 | C18 | 1.386365 |
| C16 | H42 | 1.081079 |
| C17 | H43 | 1.082797 |
| C17 | C19 | 1.385056 |
| C18 | H44 | 1.079146 |
| C19 | H45 | 1.082403 |
| C20 | C22 | 1.493163 |
| C22 | C25 | 1.390869 |
| C22 | C24 | 1.404427 |
| C24 | C27 | 1.505672 |
| C24 | C26 | 1.386685 |
| C25 | H46 | 1.081517 |
| C25 | C29 | 1.386598 |
| C26 | H47 | 1.080577 |
| C26 | C30 | 1.387708 |
| C28 | H48 | 1.089077 |
| C28 | H49 | 1.090162 |
| C28 | C31 | 1.506817 |
| C29 | H50 | 1.081482 |
| C29 | C30 | 1.381162 |
| C30 | H51 | 1.081540 |
| C31 | H52 | 1.098746 |
| C31 | H53 | 1.099586 |
| C32 | H55 | 1.096872 |
| C32 | H54 | 1.096565 |
| C32 | H56 | 1.089923 |
Solvation input
| CPCM Dielectric | -0.03722358Eh |
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 | -1584.35729983 | Eh |
| Nuclear Repulsion | 3472.35523328 | Eh |
| Electronic Energy | -5056.71253311 | Eh |
| One Electron Energy | -9075.16687926 | Eh |
| Two Electron Energy | 4018.45434615 | Eh |
| Potential Energy | -3162.24532561 | Eh |
| Kinetic Energy | 1577.88802579 | Eh |
| Virial Ratio | 2.00409996 | |
| Dispersion correction | -0.034457814 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 47.91774 | -48.99900 | -1.08125 |
| y | -18.74191 | 18.05310 | -0.68881 |
| z | -26.62522 | 23.97053 | -2.65469 |
| μ [Debye] | 7.49332 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35729983 | Eh |
| Final Single Point Energy | -1584.39175764 | |
| CPCM Dielectric | -0.03722358 | Eh |
| Nuclear Repulsion | 3472.35523328 | Eh |
| Dispersion correction | -0.034457814 | Eh |
Report data
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