GENERAL INFO
| Title: | Cyflumetofen_CONF518_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347652 |
| 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 | 1.336167 |
| F2 | C27 | 1.337811 |
| F3 | C27 | 1.332228 |
| O4 | C21 | 1.318241 |
| O4 | C28 | 1.429566 |
| O5 | C20 | 1.196534 |
| O6 | C21 | 1.190963 |
| O7 | C32 | 1.401478 |
| O7 | C31 | 1.397852 |
| N8 | C23 | 1.148964 |
| C9 | C10 | 1.523711 |
| C9 | C13 | 1.534390 |
| C9 | C12 | 1.534481 |
| C9 | C11 | 1.528397 |
| C10 | C16 | 1.396223 |
| C10 | C17 | 1.389241 |
| C11 | H35 | 1.091187 |
| C11 | H33 | 1.090755 |
| C11 | H34 | 1.091375 |
| C12 | H37 | 1.090652 |
| C12 | H36 | 1.090293 |
| C12 | H38 | 1.091658 |
| C13 | H40 | 1.090352 |
| C13 | H41 | 1.091665 |
| C13 | H39 | 1.090893 |
| C14 | C21 | 1.546392 |
| C14 | C15 | 1.522311 |
| C14 | C23 | 1.459481 |
| C14 | C20 | 1.556828 |
| C15 | C19 | 1.385778 |
| C15 | C18 | 1.392767 |
| C16 | H42 | 1.082698 |
| C16 | C18 | 1.380894 |
| C17 | H43 | 1.080908 |
| C17 | C19 | 1.388878 |
| C18 | H44 | 1.081123 |
| C19 | H45 | 1.082410 |
| C20 | C22 | 1.495312 |
| C22 | C24 | 1.399300 |
| C22 | C25 | 1.390011 |
| C24 | C26 | 1.386584 |
| C24 | C27 | 1.505943 |
| C25 | C29 | 1.385329 |
| C25 | H46 | 1.081113 |
| C26 | C30 | 1.386204 |
| C26 | H47 | 1.080282 |
| C28 | C31 | 1.522976 |
| C28 | H48 | 1.092372 |
| C28 | H49 | 1.092395 |
| C29 | C30 | 1.382419 |
| C29 | H50 | 1.081316 |
| C30 | H51 | 1.081376 |
| C31 | H53 | 1.098882 |
| C31 | H52 | 1.092021 |
| C32 | H55 | 1.097300 |
| C32 | H54 | 1.089071 |
| C32 | H56 | 1.096462 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33270631 | Eh |
| Nuclear Repulsion | 3362.72410176 | Eh |
| Electronic Energy | -4947.05680806 | Eh |
| One Electron Energy | -8854.83668593 | Eh |
| Two Electron Energy | 3907.77987787 | Eh |
| Potential Energy | -3162.29660877 | Eh |
| Kinetic Energy | 1577.96390246 | Eh |
| Virial Ratio | 2.00403609 | |
| Dispersion correction | -0.031333142 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.01616 | -50.92065 | 1.09551 |
| y | -7.39350 | 8.47409 | 1.08059 |
| z | -3.04688 | 3.87475 | 0.82787 |
| μ [Debye] | 4.44136 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33270631 | Eh |
| Final Single Point Energy | -1584.36403945 | |
| Nuclear Repulsion | 3362.72410176 | Eh |
| Dispersion correction | -0.031333142 | Eh |
Report data
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