GENERAL INFO
| Title: | Cyflumetofen_CONF282_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347686 |
| 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 | 1.335425 |
| F2 | C27 | 1.336956 |
| F3 | C27 | 1.337038 |
| O4 | C21 | 1.316569 |
| O4 | C28 | 1.428996 |
| O5 | C20 | 1.192955 |
| O6 | C21 | 1.195652 |
| O7 | C31 | 1.395254 |
| O7 | C32 | 1.399362 |
| N8 | C23 | 1.148246 |
| C9 | C10 | 1.523267 |
| C9 | C12 | 1.528613 |
| C9 | C13 | 1.534923 |
| C9 | C11 | 1.533876 |
| C10 | C16 | 1.395583 |
| C10 | C17 | 1.388669 |
| C11 | H33 | 1.090387 |
| C11 | H35 | 1.091765 |
| C11 | H34 | 1.090689 |
| C12 | H36 | 1.091144 |
| C12 | H37 | 1.090843 |
| C12 | H38 | 1.091268 |
| C13 | H41 | 1.091756 |
| C13 | H39 | 1.090687 |
| C13 | H40 | 1.091178 |
| C14 | C23 | 1.459989 |
| C14 | C21 | 1.542560 |
| C14 | C20 | 1.562319 |
| C14 | C15 | 1.523905 |
| C15 | C19 | 1.384580 |
| C15 | C18 | 1.393179 |
| C16 | H42 | 1.082997 |
| C16 | C18 | 1.380736 |
| C17 | H43 | 1.080711 |
| C17 | C19 | 1.387964 |
| C18 | H44 | 1.081863 |
| C19 | H45 | 1.081830 |
| C20 | C22 | 1.501004 |
| C22 | C24 | 1.391350 |
| C22 | C25 | 1.392990 |
| C24 | C26 | 1.390497 |
| C24 | C27 | 1.500056 |
| C25 | H46 | 1.080397 |
| C25 | C29 | 1.383286 |
| C26 | H47 | 1.082147 |
| C26 | C30 | 1.381931 |
| C28 | C31 | 1.509397 |
| C28 | H49 | 1.089803 |
| C28 | H48 | 1.090583 |
| C29 | H50 | 1.081704 |
| C29 | C30 | 1.386102 |
| C30 | H51 | 1.081391 |
| C31 | H52 | 1.100003 |
| C31 | H53 | 1.101532 |
| C32 | H54 | 1.097145 |
| C32 | H56 | 1.089151 |
| C32 | H55 | 1.097614 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33057358 | Eh |
| Nuclear Repulsion | 3557.71010738 | Eh |
| Electronic Energy | -5142.04068097 | Eh |
| One Electron Energy | -9244.98472117 | Eh |
| Two Electron Energy | 4102.94404020 | Eh |
| Potential Energy | -3162.30823871 | Eh |
| Kinetic Energy | 1577.97766512 | Eh |
| Virial Ratio | 2.00402598 | |
| Dispersion correction | -0.036591483 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.12759 | -32.99331 | 1.13428 |
| y | -7.24873 | 7.74410 | 0.49537 |
| z | -45.92072 | 42.77746 | -3.14326 |
| μ [Debye] | 8.58664 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33057358 | Eh |
| Final Single Point Energy | -1584.36716507 | |
| Nuclear Repulsion | 3557.71010738 | Eh |
| Dispersion correction | -0.036591483 | Eh |
Report data
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