GENERAL INFO
| Title: | Cyflumetofen_CONF766_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347603 |
| 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 | 1.336515 |
| F2 | C27 | 1.335108 |
| F3 | C27 | 1.337825 |
| O4 | C21 | 1.314053 |
| O4 | C28 | 1.431808 |
| O5 | C20 | 1.192866 |
| O6 | C21 | 1.198780 |
| O7 | C31 | 1.397084 |
| O7 | C32 | 1.398695 |
| N8 | C23 | 1.148085 |
| C9 | C10 | 1.523516 |
| C9 | C12 | 1.534938 |
| C9 | C11 | 1.528743 |
| C9 | C13 | 1.533929 |
| C10 | C17 | 1.393396 |
| C10 | C16 | 1.390840 |
| C11 | H34 | 1.090784 |
| C11 | H33 | 1.091287 |
| C11 | H35 | 1.091457 |
| C12 | H36 | 1.091848 |
| C12 | H37 | 1.090356 |
| C12 | H38 | 1.090830 |
| C13 | H39 | 1.090891 |
| C13 | H40 | 1.090031 |
| C13 | H41 | 1.091672 |
| C14 | C23 | 1.459172 |
| C14 | C21 | 1.537452 |
| C14 | C20 | 1.568448 |
| C14 | C15 | 1.525442 |
| C15 | C18 | 1.389644 |
| C15 | C19 | 1.389566 |
| C16 | C18 | 1.386134 |
| C16 | H42 | 1.080675 |
| C17 | H43 | 1.082616 |
| C17 | C19 | 1.382707 |
| C18 | H44 | 1.081850 |
| C19 | H45 | 1.081610 |
| C20 | C22 | 1.500765 |
| C22 | C24 | 1.391274 |
| C22 | C25 | 1.392705 |
| C24 | C26 | 1.390372 |
| C24 | C27 | 1.499644 |
| C25 | C29 | 1.383518 |
| C25 | H46 | 1.080701 |
| C26 | H47 | 1.082268 |
| C26 | C30 | 1.382258 |
| C28 | H48 | 1.090782 |
| C28 | C31 | 1.519074 |
| C28 | H49 | 1.088593 |
| C29 | C30 | 1.386042 |
| C29 | H50 | 1.081735 |
| C30 | H51 | 1.081484 |
| C31 | H52 | 1.099275 |
| C31 | H53 | 1.099969 |
| C32 | H56 | 1.097261 |
| C32 | H55 | 1.097342 |
| C32 | H54 | 1.088921 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33005592 | Eh |
| Nuclear Repulsion | 3469.44950663 | Eh |
| Electronic Energy | -5053.77956255 | Eh |
| One Electron Energy | -9067.94974511 | Eh |
| Two Electron Energy | 4014.17018256 | Eh |
| Potential Energy | -3162.29570212 | Eh |
| Kinetic Energy | 1577.96564620 | Eh |
| Virial Ratio | 2.00403330 | |
| Dispersion correction | -0.033931929 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.48838 | -31.23695 | 1.25143 |
| y | -10.68180 | 11.78675 | 1.10495 |
| z | -44.13022 | 41.32062 | -2.80959 |
| μ [Debye] | 8.30698 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33005592 | Eh |
| Final Single Point Energy | -1584.36398785 | |
| Nuclear Repulsion | 3469.44950663 | Eh |
| Dispersion correction | -0.033931929 | Eh |
Report data
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