GENERAL INFO
| Title: | Cyflumetofen_CONF90_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347586 |
| 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 | 1.335245 |
| F2 | C27 | 1.336654 |
| F3 | C27 | 1.337177 |
| O4 | C21 | 1.314748 |
| O4 | C28 | 1.428939 |
| O5 | C20 | 1.192448 |
| O6 | C21 | 1.197083 |
| O7 | C32 | 1.403477 |
| O7 | C31 | 1.396018 |
| N8 | C23 | 1.148476 |
| C9 | C12 | 1.533711 |
| C9 | C11 | 1.534852 |
| C9 | C10 | 1.523143 |
| C9 | C13 | 1.528366 |
| C10 | C16 | 1.390492 |
| C10 | C17 | 1.393548 |
| C11 | H35 | 1.091850 |
| C11 | H34 | 1.090347 |
| C11 | H33 | 1.090681 |
| C12 | H37 | 1.091697 |
| C12 | H36 | 1.090147 |
| C12 | H38 | 1.090864 |
| C13 | H41 | 1.090842 |
| C13 | H40 | 1.091488 |
| C13 | H39 | 1.091213 |
| C14 | C20 | 1.563870 |
| C14 | C23 | 1.460679 |
| C14 | C21 | 1.543567 |
| C14 | C15 | 1.521396 |
| C15 | C19 | 1.388447 |
| C15 | C18 | 1.388416 |
| C16 | C18 | 1.385745 |
| C16 | H42 | 1.080618 |
| C17 | H43 | 1.082700 |
| C17 | C19 | 1.382338 |
| C18 | H44 | 1.082664 |
| C19 | H45 | 1.081934 |
| C20 | C22 | 1.503551 |
| C22 | C24 | 1.392273 |
| C22 | C25 | 1.393175 |
| C24 | C26 | 1.390388 |
| C24 | C27 | 1.501066 |
| C25 | H46 | 1.080052 |
| C25 | C29 | 1.383501 |
| C26 | H47 | 1.082132 |
| C26 | C30 | 1.382343 |
| C28 | H48 | 1.091319 |
| C28 | C31 | 1.518334 |
| C28 | H49 | 1.090204 |
| C29 | H50 | 1.081824 |
| C29 | C30 | 1.385724 |
| C30 | H51 | 1.081436 |
| C31 | H53 | 1.101164 |
| C31 | H52 | 1.092329 |
| C32 | H54 | 1.097382 |
| C32 | H56 | 1.088890 |
| C32 | H55 | 1.093954 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32889843 | Eh |
| Nuclear Repulsion | 3566.35458550 | Eh |
| Electronic Energy | -5150.68348393 | Eh |
| One Electron Energy | -9262.37942272 | Eh |
| Two Electron Energy | 4111.69593880 | Eh |
| Potential Energy | -3162.31217360 | Eh |
| Kinetic Energy | 1577.98327518 | Eh |
| Virial Ratio | 2.00402135 | |
| Dispersion correction | -0.036664344 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.87896 | -25.45267 | 0.42629 |
| y | -10.12146 | 10.17962 | 0.05816 |
| z | -41.01365 | 37.87862 | -3.13503 |
| μ [Debye] | 8.04330 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32889843 | Eh |
| Final Single Point Energy | -1584.36556277 | |
| Nuclear Repulsion | 3566.3545855 | Eh |
| Dispersion correction | -0.036664344 | Eh |
Report data
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