GENERAL INFO
| Title: | Cyflumetofen_CONF603_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347633 |
| 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 | 1.336441 |
| F2 | C27 | 1.331495 |
| F3 | C27 | 1.336895 |
| O4 | C21 | 1.320230 |
| O4 | C28 | 1.425544 |
| O5 | C20 | 1.195973 |
| O6 | C21 | 1.189377 |
| O7 | C31 | 1.394302 |
| O7 | C32 | 1.400754 |
| N8 | C23 | 1.149066 |
| C9 | C11 | 1.534428 |
| C9 | C13 | 1.528722 |
| C9 | C10 | 1.523208 |
| C9 | C12 | 1.534125 |
| C10 | C17 | 1.394012 |
| C10 | C16 | 1.390945 |
| C11 | H34 | 1.091690 |
| C11 | H35 | 1.090932 |
| C11 | H33 | 1.090385 |
| C12 | H38 | 1.091793 |
| C12 | H36 | 1.090671 |
| C12 | H37 | 1.090394 |
| C13 | H40 | 1.091341 |
| C13 | H41 | 1.091143 |
| C13 | H39 | 1.090815 |
| C14 | C15 | 1.520845 |
| C14 | C20 | 1.553951 |
| C14 | C21 | 1.547709 |
| C14 | C23 | 1.460152 |
| C15 | C19 | 1.389378 |
| C15 | C18 | 1.388152 |
| C16 | H42 | 1.080629 |
| C16 | C18 | 1.385657 |
| C17 | H43 | 1.082891 |
| C17 | C19 | 1.383673 |
| C18 | H44 | 1.081352 |
| C19 | H45 | 1.082314 |
| C20 | C22 | 1.497816 |
| C22 | C25 | 1.390419 |
| C22 | C24 | 1.398359 |
| C24 | C26 | 1.387143 |
| C24 | C27 | 1.505896 |
| C25 | H46 | 1.080868 |
| C25 | C29 | 1.385231 |
| C26 | H47 | 1.080301 |
| C26 | C30 | 1.386075 |
| C28 | H49 | 1.090172 |
| C28 | C31 | 1.510806 |
| C28 | H48 | 1.090560 |
| C29 | C30 | 1.382341 |
| C29 | H50 | 1.081458 |
| C30 | H51 | 1.081412 |
| C31 | H53 | 1.100977 |
| C31 | H52 | 1.099798 |
| C32 | H54 | 1.088537 |
| C32 | H55 | 1.095899 |
| C32 | H56 | 1.097359 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33310903 | Eh |
| Nuclear Repulsion | 3418.41705129 | Eh |
| Electronic Energy | -5002.75016032 | Eh |
| One Electron Energy | -8967.05034105 | Eh |
| Two Electron Energy | 3964.30018073 | Eh |
| Potential Energy | -3162.32128331 | Eh |
| Kinetic Energy | 1577.98817428 | Eh |
| Virial Ratio | 2.00402090 | |
| Dispersion correction | -0.032487866 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.66814 | -52.12072 | 0.54741 |
| y | -23.41596 | 23.28171 | -0.13424 |
| z | 3.96977 | -2.87751 | 1.09226 |
| μ [Debye] | 3.12415 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33310903 | Eh |
| Final Single Point Energy | -1584.3655969 | |
| Nuclear Repulsion | 3418.41705129 | Eh |
| Dispersion correction | -0.032487866 | Eh |
Report data
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