GENERAL INFO
| Title: | Cyflumetofen_CONF89_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347587 |
| 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 | 1.336408 |
| F2 | C27 | 1.334861 |
| F3 | C27 | 1.337669 |
| O4 | C21 | 1.312729 |
| O4 | C28 | 1.436235 |
| O5 | C20 | 1.193204 |
| O6 | C21 | 1.199532 |
| O7 | C31 | 1.392309 |
| O7 | C32 | 1.407267 |
| N8 | C23 | 1.148377 |
| C9 | C13 | 1.534327 |
| C9 | C11 | 1.534419 |
| C9 | C10 | 1.522986 |
| C9 | C12 | 1.528538 |
| C10 | C17 | 1.395670 |
| C10 | C16 | 1.388567 |
| C11 | H35 | 1.090729 |
| C11 | H34 | 1.090610 |
| C11 | H33 | 1.091791 |
| C12 | H38 | 1.091397 |
| C12 | H37 | 1.090911 |
| C12 | H36 | 1.091317 |
| C13 | H39 | 1.091795 |
| C13 | H40 | 1.090473 |
| C13 | H41 | 1.090906 |
| C14 | C20 | 1.566885 |
| C14 | C21 | 1.539952 |
| C14 | C23 | 1.459027 |
| C14 | C15 | 1.524202 |
| C15 | C18 | 1.384959 |
| C15 | C19 | 1.393792 |
| C16 | H42 | 1.080693 |
| C16 | C18 | 1.388126 |
| C17 | C19 | 1.380611 |
| C17 | H43 | 1.082764 |
| C18 | H44 | 1.081845 |
| C19 | H45 | 1.081677 |
| C20 | C22 | 1.499879 |
| C22 | C24 | 1.391243 |
| C22 | C25 | 1.392649 |
| C24 | C26 | 1.390187 |
| C24 | C27 | 1.499621 |
| C25 | C29 | 1.383243 |
| C25 | H46 | 1.080972 |
| C26 | C30 | 1.382291 |
| C26 | H47 | 1.082211 |
| C28 | C31 | 1.520246 |
| C28 | H49 | 1.091608 |
| C28 | H48 | 1.089081 |
| C29 | C30 | 1.386256 |
| C29 | H50 | 1.081695 |
| C30 | H51 | 1.081405 |
| C31 | H53 | 1.094234 |
| C31 | H52 | 1.099879 |
| C32 | H55 | 1.092964 |
| C32 | H56 | 1.097279 |
| C32 | H54 | 1.089355 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33022305 | Eh |
| Nuclear Repulsion | 3489.35621824 | Eh |
| Electronic Energy | -5073.68644130 | Eh |
| One Electron Energy | -9107.90287731 | Eh |
| Two Electron Energy | 4034.21643602 | Eh |
| Potential Energy | -3162.30025908 | Eh |
| Kinetic Energy | 1577.97003602 | Eh |
| Virial Ratio | 2.00403061 | |
| Dispersion correction | -0.035111439 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.76111 | -30.37384 | 1.38727 |
| y | -5.43008 | 7.20444 | 1.77436 |
| z | -28.36993 | 26.57534 | -1.79459 |
| μ [Debye] | 7.31995 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33022305 | Eh |
| Final Single Point Energy | -1584.36533449 | |
| Nuclear Repulsion | 3489.35621824 | Eh |
| Dispersion correction | -0.035111439 | Eh |
Report data
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