GENERAL INFO
| Title: | Cyflumetofen_CONF291_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347683 |
| 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 | 1.335998 |
| F2 | C27 | 1.334405 |
| F3 | C27 | 1.337814 |
| O4 | C28 | 1.428534 |
| O4 | C21 | 1.316034 |
| O5 | C20 | 1.193050 |
| O6 | C21 | 1.195790 |
| O7 | C31 | 1.395197 |
| O7 | C32 | 1.399529 |
| N8 | C23 | 1.148340 |
| C9 | C10 | 1.523587 |
| C9 | C11 | 1.528455 |
| C9 | C12 | 1.535197 |
| C9 | C13 | 1.533610 |
| C10 | C17 | 1.395298 |
| C10 | C16 | 1.388792 |
| C11 | H35 | 1.091090 |
| C11 | H34 | 1.090882 |
| C11 | H33 | 1.091225 |
| C12 | H38 | 1.090602 |
| C12 | H37 | 1.091760 |
| C12 | H36 | 1.091264 |
| C13 | H39 | 1.090403 |
| C13 | H40 | 1.091620 |
| C13 | H41 | 1.090490 |
| C14 | C23 | 1.459328 |
| C14 | C20 | 1.562281 |
| C14 | C15 | 1.525711 |
| C14 | C21 | 1.541560 |
| C15 | C19 | 1.393196 |
| C15 | C18 | 1.385142 |
| C16 | H42 | 1.080789 |
| C16 | C18 | 1.388112 |
| C17 | H43 | 1.082998 |
| C17 | C19 | 1.380438 |
| C18 | H44 | 1.081847 |
| C19 | H45 | 1.081467 |
| C20 | C22 | 1.500167 |
| C22 | C24 | 1.390671 |
| C22 | C25 | 1.392456 |
| C24 | C26 | 1.390006 |
| C24 | C27 | 1.499009 |
| C25 | H46 | 1.080437 |
| C25 | C29 | 1.383351 |
| C26 | H47 | 1.082147 |
| C26 | C30 | 1.382190 |
| C28 | H49 | 1.089629 |
| C28 | H48 | 1.090424 |
| C28 | C31 | 1.509633 |
| C29 | H50 | 1.081641 |
| C29 | C30 | 1.386290 |
| C30 | H51 | 1.081395 |
| C31 | H52 | 1.099841 |
| C31 | H53 | 1.101278 |
| C32 | H55 | 1.097466 |
| C32 | H56 | 1.088792 |
| C32 | H54 | 1.096599 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32956825 | Eh |
| Nuclear Repulsion | 3570.41023666 | Eh |
| Electronic Energy | -5154.73980490 | Eh |
| One Electron Energy | -9270.37039293 | Eh |
| Two Electron Energy | 4115.63058803 | Eh |
| Potential Energy | -3162.32796926 | Eh |
| Kinetic Energy | 1577.99840101 | Eh |
| Virial Ratio | 2.00401215 | |
| Dispersion correction | -0.037276293 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.43748 | -36.09380 | 1.34367 |
| y | -8.97712 | 9.41021 | 0.43308 |
| z | -43.40823 | 40.40466 | -3.00357 |
| μ [Debye] | 8.43573 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32956825 | Eh |
| Final Single Point Energy | -1584.36684454 | |
| Nuclear Repulsion | 3570.41023666 | Eh |
| Dispersion correction | -0.037276293 | Eh |
Report data
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