GENERAL INFO
| Title: | Cyflumetofen_CONF127_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347714 |
| 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 | 1.339186 |
| F2 | C27 | 1.332408 |
| F3 | C27 | 1.334580 |
| O4 | C21 | 1.317369 |
| O4 | C28 | 1.432896 |
| O5 | C20 | 1.196094 |
| O6 | C21 | 1.191416 |
| O7 | C31 | 1.393786 |
| O7 | C32 | 1.406578 |
| N8 | C23 | 1.149058 |
| C9 | C10 | 1.524265 |
| C9 | C13 | 1.534444 |
| C9 | C12 | 1.534600 |
| C9 | C11 | 1.528608 |
| C10 | C16 | 1.396635 |
| C10 | C17 | 1.389225 |
| C11 | H33 | 1.091190 |
| C11 | H34 | 1.090757 |
| C11 | H35 | 1.091386 |
| C12 | H37 | 1.090581 |
| C12 | H36 | 1.090252 |
| C12 | H38 | 1.091736 |
| C13 | H40 | 1.090293 |
| C13 | H41 | 1.091677 |
| C13 | H39 | 1.090983 |
| C14 | C15 | 1.522741 |
| C14 | C20 | 1.555231 |
| C14 | C21 | 1.546926 |
| C14 | C23 | 1.458930 |
| C15 | C19 | 1.385580 |
| C15 | C18 | 1.393365 |
| C16 | H42 | 1.082584 |
| C16 | C18 | 1.381030 |
| C17 | H43 | 1.080902 |
| C17 | C19 | 1.389391 |
| C18 | H44 | 1.081143 |
| C19 | H45 | 1.082195 |
| C20 | C22 | 1.498014 |
| C22 | C25 | 1.389682 |
| C22 | C24 | 1.397541 |
| C24 | C26 | 1.386221 |
| C24 | C27 | 1.503935 |
| C25 | H46 | 1.080987 |
| C25 | C29 | 1.385992 |
| C26 | H47 | 1.080537 |
| C26 | C30 | 1.386131 |
| C28 | H49 | 1.093073 |
| C28 | C31 | 1.514819 |
| C28 | H48 | 1.092194 |
| C29 | C30 | 1.382643 |
| C29 | H50 | 1.081409 |
| C30 | H51 | 1.081356 |
| C31 | H53 | 1.093595 |
| C31 | H52 | 1.099701 |
| C32 | H54 | 1.093006 |
| C32 | H55 | 1.095730 |
| C32 | H56 | 1.089468 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33390467 | Eh |
| Nuclear Repulsion | 3420.45867705 | Eh |
| Electronic Energy | -5004.79258172 | Eh |
| One Electron Energy | -8970.33392587 | Eh |
| Two Electron Energy | 3965.54134415 | Eh |
| Potential Energy | -3162.30295381 | Eh |
| Kinetic Energy | 1577.96904914 | Eh |
| Virial Ratio | 2.00403357 | |
| Dispersion correction | -0.033280406 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.48357 | -51.26441 | 1.21915 |
| y | -10.80626 | 11.72401 | 0.91775 |
| z | 5.06841 | -3.76366 | 1.30475 |
| μ [Debye] | 5.10325 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33390467 | Eh |
| Final Single Point Energy | -1584.36718507 | |
| Nuclear Repulsion | 3420.45867705 | Eh |
| Dispersion correction | -0.033280406 | Eh |
Report data
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