GENERAL INFO
| Title: | Cyflumetofen_CONF632_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347625 |
| 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 | 1.335666 |
| F2 | C27 | 1.334729 |
| F3 | C27 | 1.338430 |
| O4 | C21 | 1.313880 |
| O4 | C28 | 1.431379 |
| O5 | C20 | 1.193216 |
| O6 | C21 | 1.198620 |
| O7 | C31 | 1.396274 |
| O7 | C32 | 1.399958 |
| N8 | C23 | 1.148158 |
| C9 | C12 | 1.528924 |
| C9 | C13 | 1.534404 |
| C9 | C10 | 1.523500 |
| C9 | C11 | 1.534073 |
| C10 | C16 | 1.393406 |
| C10 | C17 | 1.390756 |
| C11 | H34 | 1.091601 |
| C11 | H33 | 1.090801 |
| C11 | H35 | 1.089968 |
| C12 | H37 | 1.091396 |
| C12 | H38 | 1.090810 |
| C12 | H36 | 1.091278 |
| C13 | H40 | 1.091883 |
| C13 | H39 | 1.090826 |
| C13 | H41 | 1.090413 |
| C14 | C20 | 1.567936 |
| C14 | C23 | 1.460188 |
| C14 | C21 | 1.538543 |
| C14 | C15 | 1.524245 |
| C15 | C18 | 1.389580 |
| C15 | C19 | 1.389388 |
| C16 | H42 | 1.082624 |
| C16 | C18 | 1.382387 |
| C17 | C19 | 1.386191 |
| C17 | H43 | 1.080731 |
| C18 | H44 | 1.081696 |
| C19 | H45 | 1.081738 |
| C20 | C22 | 1.498789 |
| C22 | C24 | 1.390876 |
| C22 | C25 | 1.392398 |
| C24 | C26 | 1.390143 |
| C24 | C27 | 1.499818 |
| C25 | C29 | 1.383263 |
| C25 | H46 | 1.080926 |
| C26 | C30 | 1.382555 |
| C26 | H47 | 1.082227 |
| C28 | H49 | 1.090446 |
| C28 | C31 | 1.519333 |
| C28 | H48 | 1.088529 |
| C29 | C30 | 1.386254 |
| C29 | H50 | 1.081695 |
| C30 | H51 | 1.081379 |
| C31 | H53 | 1.100078 |
| C31 | H52 | 1.099938 |
| C32 | H54 | 1.097184 |
| C32 | H55 | 1.088827 |
| C32 | H56 | 1.097273 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32994715 | Eh |
| Nuclear Repulsion | 3448.49759887 | Eh |
| Electronic Energy | -5032.82754602 | Eh |
| One Electron Energy | -9026.30320454 | Eh |
| Two Electron Energy | 3993.47565852 | Eh |
| Potential Energy | -3162.31017195 | Eh |
| Kinetic Energy | 1577.98022480 | Eh |
| Virial Ratio | 2.00402396 | |
| Dispersion correction | -0.033608099 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.93548 | -26.06943 | 0.86605 |
| y | -9.73515 | 10.89466 | 1.15951 |
| z | -30.33598 | 28.57173 | -1.76425 |
| μ [Debye] | 5.80013 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32994715 | Eh |
| Final Single Point Energy | -1584.36355525 | |
| Nuclear Repulsion | 3448.49759887 | Eh |
| Dispersion correction | -0.033608099 | Eh |
Report data
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