GENERAL INFO
| Title: | Cyflumetofen_CONF114_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347716 |
| 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 | 1.338309 |
| F2 | C27 | 1.335390 |
| F3 | C27 | 1.334521 |
| O4 | C21 | 1.317827 |
| O4 | C28 | 1.436789 |
| O5 | C20 | 1.196184 |
| O6 | C21 | 1.192322 |
| O7 | C32 | 1.404709 |
| O7 | C31 | 1.394237 |
| N8 | C23 | 1.148964 |
| C9 | C10 | 1.523893 |
| C9 | C12 | 1.534332 |
| C9 | C11 | 1.534816 |
| C9 | C13 | 1.528365 |
| C10 | C16 | 1.396880 |
| C10 | C17 | 1.389005 |
| C11 | H35 | 1.090668 |
| C11 | H33 | 1.090284 |
| C11 | H34 | 1.091727 |
| C12 | H38 | 1.090388 |
| C12 | H36 | 1.091703 |
| C12 | H37 | 1.090945 |
| C13 | H41 | 1.091186 |
| C13 | H40 | 1.090779 |
| C13 | H39 | 1.091390 |
| C14 | C15 | 1.523170 |
| C14 | C21 | 1.548340 |
| C14 | C23 | 1.459295 |
| C14 | C20 | 1.551982 |
| C15 | C19 | 1.384535 |
| C15 | C18 | 1.393167 |
| C16 | H42 | 1.082613 |
| C16 | C18 | 1.380417 |
| C17 | H43 | 1.080831 |
| C17 | C19 | 1.389570 |
| C18 | H44 | 1.081687 |
| C19 | H45 | 1.082123 |
| C20 | C22 | 1.500620 |
| C22 | C25 | 1.389868 |
| C22 | C24 | 1.398094 |
| C24 | C26 | 1.386556 |
| C24 | C27 | 1.504197 |
| C25 | H46 | 1.080731 |
| C25 | C29 | 1.386040 |
| C26 | H47 | 1.080337 |
| C26 | C30 | 1.386138 |
| C28 | H48 | 1.093238 |
| C28 | C31 | 1.518250 |
| C28 | H49 | 1.091139 |
| C29 | C30 | 1.382224 |
| C29 | H50 | 1.081482 |
| C30 | H51 | 1.081385 |
| C31 | H52 | 1.092695 |
| C31 | H53 | 1.100044 |
| C32 | H55 | 1.093791 |
| C32 | H54 | 1.094704 |
| C32 | H56 | 1.089324 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33172741 | Eh |
| Nuclear Repulsion | 3427.49392809 | Eh |
| Electronic Energy | -5011.82565550 | Eh |
| One Electron Energy | -8984.35355253 | Eh |
| Two Electron Energy | 3972.52789703 | Eh |
| Potential Energy | -3162.28704570 | Eh |
| Kinetic Energy | 1577.95531829 | Eh |
| Virial Ratio | 2.00404093 | |
| Dispersion correction | -0.033721062 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.93317 | -52.61932 | 1.31385 |
| y | 0.30468 | 0.63961 | 0.94429 |
| z | -3.00880 | 4.16312 | 1.15432 |
| μ [Debye] | 5.05195 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33172741 | Eh |
| Final Single Point Energy | -1584.36544847 | |
| Nuclear Repulsion | 3427.49392809 | Eh |
| Dispersion correction | -0.033721062 | Eh |
Report data
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