GENERAL INFO
| Title: | Cyflumetofen_CONF809_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347596 |
| 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 | 1.338781 |
| F2 | C27 | 1.330304 |
| F3 | C27 | 1.335216 |
| O4 | C21 | 1.322558 |
| O4 | C28 | 1.427655 |
| O5 | C20 | 1.193561 |
| O6 | C21 | 1.190229 |
| O7 | C32 | 1.398485 |
| O7 | C31 | 1.393967 |
| N8 | C23 | 1.149414 |
| C9 | C13 | 1.534337 |
| C9 | C10 | 1.523933 |
| C9 | C12 | 1.528841 |
| C9 | C11 | 1.534184 |
| C10 | C17 | 1.391637 |
| C10 | C16 | 1.393709 |
| C11 | H33 | 1.091226 |
| C11 | H35 | 1.090522 |
| C11 | H34 | 1.091751 |
| C12 | H38 | 1.090796 |
| C12 | H37 | 1.091237 |
| C12 | H36 | 1.091238 |
| C13 | H39 | 1.090298 |
| C13 | H41 | 1.091698 |
| C13 | H40 | 1.090785 |
| C14 | C15 | 1.524277 |
| C14 | C23 | 1.459411 |
| C14 | C20 | 1.564330 |
| C14 | C21 | 1.540005 |
| C15 | C18 | 1.388297 |
| C15 | C19 | 1.387573 |
| C16 | H42 | 1.083025 |
| C16 | C18 | 1.384259 |
| C17 | C19 | 1.385364 |
| C17 | H43 | 1.080804 |
| C18 | H44 | 1.082500 |
| C19 | H45 | 1.081237 |
| C20 | C22 | 1.495513 |
| C22 | C25 | 1.390882 |
| C22 | C24 | 1.398250 |
| C24 | C27 | 1.507878 |
| C24 | C26 | 1.388528 |
| C25 | C29 | 1.383613 |
| C25 | H46 | 1.081610 |
| C26 | H47 | 1.080347 |
| C26 | C30 | 1.385407 |
| C28 | C31 | 1.511978 |
| C28 | H48 | 1.090546 |
| C28 | H49 | 1.089758 |
| C29 | H50 | 1.081341 |
| C29 | C30 | 1.383099 |
| C30 | H51 | 1.081474 |
| C31 | H53 | 1.100938 |
| C31 | H52 | 1.100278 |
| C32 | H56 | 1.088870 |
| C32 | H55 | 1.097482 |
| C32 | H54 | 1.097010 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32889113 | Eh |
| Nuclear Repulsion | 3501.36825880 | Eh |
| Electronic Energy | -5085.69714992 | Eh |
| One Electron Energy | -9132.46506070 | Eh |
| Two Electron Energy | 4046.76791078 | Eh |
| Potential Energy | -3162.31208530 | Eh |
| Kinetic Energy | 1577.98319417 | Eh |
| Virial Ratio | 2.00402140 | |
| Dispersion correction | -0.035821924 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 62.68233 | -59.89335 | 2.78899 |
| y | -14.32833 | 14.54189 | 0.21356 |
| z | -9.35427 | 9.38723 | 0.03296 |
| μ [Debye] | 7.11029 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32889113 | Eh |
| Final Single Point Energy | -1584.36471305 | |
| Nuclear Repulsion | 3501.3682588 | Eh |
| Dispersion correction | -0.035821924 | Eh |
Report data
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