GENERAL INFO
| Title: | Cyflumetofen_CONF658_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347618 |
| 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 | 1.337154 |
| F2 | C27 | 1.336008 |
| F3 | C27 | 1.331731 |
| O4 | C21 | 1.317580 |
| O4 | C28 | 1.428750 |
| O5 | C20 | 1.195044 |
| O6 | C21 | 1.192410 |
| O7 | C32 | 1.399136 |
| O7 | C31 | 1.392799 |
| N8 | C23 | 1.149100 |
| C9 | C12 | 1.534536 |
| C9 | C11 | 1.528627 |
| C9 | C10 | 1.524025 |
| C9 | C13 | 1.533987 |
| C10 | C17 | 1.394176 |
| C10 | C16 | 1.391181 |
| C11 | H33 | 1.091303 |
| C11 | H35 | 1.091230 |
| C11 | H34 | 1.090787 |
| C12 | H38 | 1.091718 |
| C12 | H37 | 1.090909 |
| C12 | H36 | 1.090511 |
| C13 | H39 | 1.091717 |
| C13 | H40 | 1.090674 |
| C13 | H41 | 1.090244 |
| C14 | C21 | 1.545066 |
| C14 | C15 | 1.522955 |
| C14 | C23 | 1.459146 |
| C14 | C20 | 1.557802 |
| C15 | C19 | 1.389844 |
| C15 | C18 | 1.388778 |
| C16 | H42 | 1.080656 |
| C16 | C18 | 1.386074 |
| C17 | H43 | 1.082831 |
| C17 | C19 | 1.383855 |
| C18 | H44 | 1.080978 |
| C19 | H45 | 1.082173 |
| C20 | C22 | 1.497751 |
| C22 | C24 | 1.397592 |
| C22 | C25 | 1.390060 |
| C24 | C26 | 1.386605 |
| C24 | C27 | 1.504572 |
| C25 | C29 | 1.385471 |
| C25 | H46 | 1.080898 |
| C26 | C30 | 1.385867 |
| C26 | H47 | 1.080509 |
| C28 | H48 | 1.089438 |
| C28 | C31 | 1.520232 |
| C28 | H49 | 1.092402 |
| C29 | C30 | 1.382677 |
| C29 | H50 | 1.081373 |
| C30 | H51 | 1.081369 |
| C31 | H53 | 1.102668 |
| C31 | H52 | 1.090900 |
| C32 | H56 | 1.088692 |
| C32 | H54 | 1.098313 |
| C32 | H55 | 1.095767 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33147306 | Eh |
| Nuclear Repulsion | 3439.40285427 | Eh |
| Electronic Energy | -5023.73432732 | Eh |
| One Electron Energy | -9008.92301483 | Eh |
| Two Electron Energy | 3985.18868750 | Eh |
| Potential Energy | -3162.31031733 | Eh |
| Kinetic Energy | 1577.97884427 | Eh |
| Virial Ratio | 2.00402580 | |
| Dispersion correction | -0.033222685 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.98169 | -51.13674 | 0.84495 |
| y | -3.18871 | 3.49209 | 0.30338 |
| z | -1.95545 | 2.56794 | 0.61249 |
| μ [Debye] | 2.76242 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33147306 | Eh |
| Final Single Point Energy | -1584.36469574 | |
| Nuclear Repulsion | 3439.40285427 | Eh |
| Dispersion correction | -0.033222685 | Eh |
Report data
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