GENERAL INFO
| Title: | Cyflumetofen_CONF403_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347676 |
| 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 | 1.335361 |
| F2 | C27 | 1.337885 |
| F3 | C27 | 1.335434 |
| O4 | C21 | 1.320452 |
| O4 | C28 | 1.428258 |
| O5 | C20 | 1.195645 |
| O6 | C21 | 1.189329 |
| O7 | C32 | 1.399247 |
| O7 | C31 | 1.392486 |
| N8 | C23 | 1.148899 |
| C9 | C11 | 1.534408 |
| C9 | C10 | 1.523904 |
| C9 | C13 | 1.534425 |
| C9 | C12 | 1.528325 |
| C10 | C17 | 1.389046 |
| C10 | C16 | 1.396539 |
| C11 | H35 | 1.090419 |
| C11 | H34 | 1.091799 |
| C11 | H33 | 1.090946 |
| C12 | H37 | 1.091349 |
| C12 | H36 | 1.091247 |
| C12 | H38 | 1.090844 |
| C13 | H39 | 1.090715 |
| C13 | H41 | 1.090198 |
| C13 | H40 | 1.091749 |
| C14 | C15 | 1.522120 |
| C14 | C20 | 1.555133 |
| C14 | C23 | 1.459410 |
| C14 | C21 | 1.549339 |
| C15 | C19 | 1.385377 |
| C15 | C18 | 1.393317 |
| C16 | H42 | 1.082680 |
| C16 | C18 | 1.380702 |
| C17 | C19 | 1.389349 |
| C17 | H43 | 1.080876 |
| C18 | H44 | 1.081098 |
| C19 | H45 | 1.082239 |
| C20 | C22 | 1.499215 |
| C22 | C25 | 1.389418 |
| C22 | C24 | 1.398076 |
| C24 | C26 | 1.386603 |
| C24 | C27 | 1.504420 |
| C25 | H46 | 1.081017 |
| C25 | C29 | 1.385873 |
| C26 | H47 | 1.080489 |
| C26 | C30 | 1.386338 |
| C28 | H48 | 1.090023 |
| C28 | C31 | 1.510438 |
| C28 | H49 | 1.090726 |
| C29 | C30 | 1.382586 |
| C29 | H50 | 1.081501 |
| C30 | H51 | 1.081331 |
| C31 | H53 | 1.099500 |
| C31 | H52 | 1.101669 |
| C32 | H56 | 1.088506 |
| C32 | H55 | 1.095932 |
| C32 | H54 | 1.097715 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33254643 | Eh |
| Nuclear Repulsion | 3452.06853181 | Eh |
| Electronic Energy | -5036.40107824 | Eh |
| One Electron Energy | -9034.27232121 | Eh |
| Two Electron Energy | 3997.87124297 | Eh |
| Potential Energy | -3162.30036979 | Eh |
| Kinetic Energy | 1577.96782336 | Eh |
| Virial Ratio | 2.00403349 | |
| Dispersion correction | -0.033539887 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.74346 | -53.16809 | 0.57537 |
| y | 3.60110 | -2.52398 | 1.07712 |
| z | -5.34744 | 5.87339 | 0.52595 |
| μ [Debye] | 3.37960 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33254643 | Eh |
| Final Single Point Energy | -1584.36608632 | |
| Nuclear Repulsion | 3452.06853181 | Eh |
| Dispersion correction | -0.033539887 | Eh |
Report data
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