GENERAL INFO
| Title: | Cyflumetofen_CONF281_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347687 |
| 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 | 1.336891 |
| F2 | C27 | 1.335283 |
| F3 | C27 | 1.337291 |
| O4 | C28 | 1.428824 |
| O4 | C21 | 1.316439 |
| O5 | C20 | 1.193299 |
| O6 | C21 | 1.195808 |
| O7 | C31 | 1.394915 |
| O7 | C32 | 1.399026 |
| N8 | C23 | 1.148245 |
| C9 | C10 | 1.522793 |
| C9 | C13 | 1.528355 |
| C9 | C12 | 1.534395 |
| C9 | C11 | 1.534458 |
| C10 | C17 | 1.388508 |
| C10 | C16 | 1.395263 |
| C11 | H33 | 1.091752 |
| C11 | H35 | 1.090748 |
| C11 | H34 | 1.091298 |
| C12 | H36 | 1.091728 |
| C12 | H38 | 1.090323 |
| C12 | H37 | 1.090693 |
| C13 | H41 | 1.091196 |
| C13 | H39 | 1.091160 |
| C13 | H40 | 1.090787 |
| C14 | C23 | 1.459700 |
| C14 | C20 | 1.562191 |
| C14 | C15 | 1.523866 |
| C14 | C21 | 1.541014 |
| C15 | C18 | 1.393175 |
| C15 | C19 | 1.384530 |
| C16 | H42 | 1.082924 |
| C16 | C18 | 1.380400 |
| C17 | H43 | 1.080717 |
| C17 | C19 | 1.387652 |
| C18 | H44 | 1.081765 |
| C19 | H45 | 1.081791 |
| C20 | C22 | 1.500593 |
| C22 | C24 | 1.391708 |
| C22 | C25 | 1.393027 |
| C24 | C26 | 1.390437 |
| C24 | C27 | 1.500607 |
| C25 | H46 | 1.080442 |
| C25 | C29 | 1.383225 |
| C26 | H47 | 1.082067 |
| C26 | C30 | 1.382334 |
| C28 | C31 | 1.509831 |
| C28 | H49 | 1.089856 |
| C28 | H48 | 1.090675 |
| C29 | H50 | 1.081737 |
| C29 | C30 | 1.386091 |
| C30 | H51 | 1.081439 |
| C31 | H53 | 1.101520 |
| C31 | H52 | 1.100016 |
| C32 | H54 | 1.096785 |
| C32 | H56 | 1.088882 |
| C32 | H55 | 1.097602 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32984192 | Eh |
| Nuclear Repulsion | 3578.12307275 | Eh |
| Electronic Energy | -5162.45291467 | Eh |
| One Electron Energy | -9285.86310423 | Eh |
| Two Electron Energy | 4123.41018956 | Eh |
| Potential Energy | -3162.32120328 | Eh |
| Kinetic Energy | 1577.99136136 | Eh |
| Virial Ratio | 2.00401680 | |
| Dispersion correction | -0.037325416 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.74711 | -32.63720 | 1.10991 |
| y | -8.79428 | 9.12159 | 0.32731 |
| z | -43.43964 | 40.36382 | -3.07582 |
| μ [Debye] | 8.35308 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32984192 | Eh |
| Final Single Point Energy | -1584.36716734 | |
| Nuclear Repulsion | 3578.12307275 | Eh |
| Dispersion correction | -0.037325416 | Eh |
Report data
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