GENERAL INFO
| Title: | Cyflumetofen_CONF955_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347581 |
| 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 | 1.335331 |
| F2 | C27 | 1.335486 |
| F3 | C27 | 1.334483 |
| O4 | C28 | 1.428255 |
| O4 | C21 | 1.314979 |
| O5 | C20 | 1.195960 |
| O6 | C21 | 1.194093 |
| O7 | C32 | 1.400242 |
| O7 | C31 | 1.397830 |
| N8 | C23 | 1.148322 |
| C9 | C12 | 1.534340 |
| C9 | C10 | 1.522805 |
| C9 | C11 | 1.534703 |
| C9 | C13 | 1.528327 |
| C10 | C16 | 1.388356 |
| C10 | C17 | 1.396881 |
| C11 | H33 | 1.090766 |
| C11 | H35 | 1.091817 |
| C11 | H34 | 1.090412 |
| C12 | H36 | 1.091006 |
| C12 | H37 | 1.090196 |
| C12 | H38 | 1.091684 |
| C13 | H39 | 1.091185 |
| C13 | H40 | 1.091443 |
| C13 | H41 | 1.090768 |
| C14 | C21 | 1.543350 |
| C14 | C23 | 1.458976 |
| C14 | C20 | 1.556910 |
| C14 | C15 | 1.525834 |
| C15 | C19 | 1.395522 |
| C15 | C18 | 1.385206 |
| C16 | H42 | 1.080863 |
| C16 | C18 | 1.389536 |
| C17 | C19 | 1.380144 |
| C17 | H43 | 1.082743 |
| C18 | H44 | 1.081962 |
| C19 | H45 | 1.081531 |
| C20 | C22 | 1.499090 |
| C22 | C24 | 1.395773 |
| C22 | C25 | 1.389842 |
| C24 | C26 | 1.386734 |
| C24 | C27 | 1.503074 |
| C25 | C29 | 1.385964 |
| C25 | H46 | 1.080843 |
| C26 | H47 | 1.080605 |
| C26 | C30 | 1.385326 |
| C28 | C31 | 1.510825 |
| C28 | H48 | 1.090998 |
| C28 | H49 | 1.089082 |
| C29 | C30 | 1.383037 |
| C29 | H50 | 1.081400 |
| C30 | H51 | 1.081351 |
| C31 | H52 | 1.101574 |
| C31 | H53 | 1.098519 |
| C32 | H54 | 1.096108 |
| C32 | H56 | 1.097623 |
| C32 | H55 | 1.089111 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33184817 | Eh |
| Nuclear Repulsion | 3445.24847612 | Eh |
| Electronic Energy | -5029.58032430 | Eh |
| One Electron Energy | -9020.42270759 | Eh |
| Two Electron Energy | 3990.84238329 | Eh |
| Potential Energy | -3162.31472335 | Eh |
| Kinetic Energy | 1577.98287518 | Eh |
| Virial Ratio | 2.00402347 | |
| Dispersion correction | -0.033409131 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 62.71760 | -60.65879 | 2.05881 |
| y | 3.16018 | -1.95647 | 1.20371 |
| z | -17.34552 | 16.73288 | -0.61264 |
| μ [Debye] | 6.25868 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33184817 | Eh |
| Final Single Point Energy | -1584.36525731 | |
| Nuclear Repulsion | 3445.24847612 | Eh |
| Dispersion correction | -0.033409131 | Eh |
Report data
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