GENERAL INFO
| Title: | Cyflumetofen_CONF519_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347651 |
| 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 | 1.332423 |
| F2 | C27 | 1.336146 |
| F3 | C27 | 1.338016 |
| O4 | C21 | 1.317854 |
| O4 | C28 | 1.429326 |
| O5 | C20 | 1.196614 |
| O6 | C21 | 1.190900 |
| O7 | C32 | 1.401402 |
| O7 | C31 | 1.397699 |
| N8 | C23 | 1.148934 |
| C9 | C13 | 1.534444 |
| C9 | C11 | 1.534279 |
| C9 | C10 | 1.523808 |
| C9 | C12 | 1.528559 |
| C10 | C17 | 1.389164 |
| C10 | C16 | 1.396341 |
| C11 | H35 | 1.090367 |
| C11 | H34 | 1.091690 |
| C11 | H33 | 1.090962 |
| C12 | H36 | 1.091230 |
| C12 | H38 | 1.090792 |
| C12 | H37 | 1.091358 |
| C13 | H39 | 1.090248 |
| C13 | H41 | 1.091685 |
| C13 | H40 | 1.090632 |
| C14 | C21 | 1.546554 |
| C14 | C15 | 1.522308 |
| C14 | C23 | 1.459451 |
| C14 | C20 | 1.556636 |
| C15 | C19 | 1.385641 |
| C15 | C18 | 1.392820 |
| C16 | H42 | 1.082731 |
| C16 | C18 | 1.381094 |
| C17 | H43 | 1.080862 |
| C17 | C19 | 1.388838 |
| C18 | H44 | 1.081245 |
| C19 | H45 | 1.082333 |
| C20 | C22 | 1.495301 |
| C22 | C24 | 1.399481 |
| C22 | C25 | 1.389976 |
| C24 | C26 | 1.386607 |
| C24 | C27 | 1.506437 |
| C25 | C29 | 1.385407 |
| C25 | H46 | 1.081123 |
| C26 | C30 | 1.386511 |
| C26 | H47 | 1.080322 |
| C28 | C31 | 1.523252 |
| C28 | H48 | 1.092372 |
| C28 | H49 | 1.092370 |
| C29 | C30 | 1.382214 |
| C29 | H50 | 1.081396 |
| C30 | H51 | 1.081393 |
| C31 | H53 | 1.098747 |
| C31 | H52 | 1.091974 |
| C32 | H54 | 1.097295 |
| C32 | H56 | 1.089060 |
| C32 | H55 | 1.096543 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33265699 | Eh |
| Nuclear Repulsion | 3364.82646329 | Eh |
| Electronic Energy | -4949.15912029 | Eh |
| One Electron Energy | -8859.03710083 | Eh |
| Two Electron Energy | 3909.87798054 | Eh |
| Potential Energy | -3162.29318238 | Eh |
| Kinetic Energy | 1577.96052539 | Eh |
| Virial Ratio | 2.00403821 | |
| Dispersion correction | -0.031425909 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.25158 | -51.12474 | 1.12684 |
| y | -6.11388 | 7.21084 | 1.09695 |
| z | -4.26764 | 5.11613 | 0.84849 |
| μ [Debye] | 4.54194 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33265699 | Eh |
| Final Single Point Energy | -1584.3640829 | |
| Nuclear Repulsion | 3364.82646329 | Eh |
| Dispersion correction | -0.031425909 | Eh |
Report data
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