GENERAL INFO
| Title: | Cyflumetofen_CONF263_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347694 |
| 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 | 1.333485 |
| F2 | C27 | 1.335890 |
| F3 | C27 | 1.338046 |
| O4 | C28 | 1.429233 |
| O4 | C21 | 1.318831 |
| O5 | C20 | 1.197146 |
| O6 | C21 | 1.191215 |
| O7 | C32 | 1.398683 |
| O7 | C31 | 1.398259 |
| N8 | C23 | 1.149069 |
| C9 | C10 | 1.523858 |
| C9 | C11 | 1.534333 |
| C9 | C13 | 1.534656 |
| C9 | C12 | 1.528357 |
| C10 | C16 | 1.396426 |
| C10 | C17 | 1.389092 |
| C11 | H33 | 1.090409 |
| C11 | H35 | 1.091754 |
| C11 | H34 | 1.090893 |
| C12 | H38 | 1.091247 |
| C12 | H37 | 1.090793 |
| C12 | H36 | 1.091354 |
| C13 | H41 | 1.090692 |
| C13 | H40 | 1.090293 |
| C13 | H39 | 1.091690 |
| C14 | C15 | 1.522181 |
| C14 | C21 | 1.544697 |
| C14 | C23 | 1.459056 |
| C14 | C20 | 1.556516 |
| C15 | C19 | 1.385432 |
| C15 | C18 | 1.393303 |
| C16 | H42 | 1.082662 |
| C16 | C18 | 1.381132 |
| C17 | H43 | 1.080784 |
| C17 | C19 | 1.389036 |
| C18 | H44 | 1.081146 |
| C19 | H45 | 1.082127 |
| C20 | C22 | 1.496312 |
| C22 | C25 | 1.389690 |
| C22 | C24 | 1.398827 |
| C24 | C26 | 1.386543 |
| C24 | C27 | 1.506307 |
| C25 | H46 | 1.080811 |
| C25 | C29 | 1.385815 |
| C26 | H47 | 1.080411 |
| C26 | C30 | 1.386482 |
| C28 | H48 | 1.088759 |
| C28 | C31 | 1.519238 |
| C28 | H49 | 1.090750 |
| C29 | C30 | 1.382313 |
| C29 | H50 | 1.081465 |
| C30 | H51 | 1.081387 |
| C31 | H52 | 1.099749 |
| C31 | H53 | 1.099069 |
| C32 | H54 | 1.097462 |
| C32 | H55 | 1.097382 |
| C32 | H56 | 1.089076 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33431197 | Eh |
| Nuclear Repulsion | 3387.21614799 | Eh |
| Electronic Energy | -4971.55045996 | Eh |
| One Electron Energy | -8903.93360612 | Eh |
| Two Electron Energy | 3932.38314616 | Eh |
| Potential Energy | -3162.29082526 | Eh |
| Kinetic Energy | 1577.95651329 | Eh |
| Virial Ratio | 2.00404181 | |
| Dispersion correction | -0.032082702 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.57732 | -52.43644 | 1.14089 |
| y | 1.33603 | 0.05469 | 1.39072 |
| z | -9.01884 | 9.63755 | 0.61871 |
| μ [Debye] | 4.83513 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33431197 | Eh |
| Final Single Point Energy | -1584.36639467 | |
| Nuclear Repulsion | 3387.21614799 | Eh |
| Dispersion correction | -0.032082702 | Eh |
Report data
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