GENERAL INFO
| Title: | Cyflumetofen_CONF371_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347679 |
| 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 | 1.337989 |
| F2 | C27 | 1.336355 |
| F3 | C27 | 1.335015 |
| O4 | C28 | 1.428360 |
| O4 | C21 | 1.316020 |
| O5 | C20 | 1.194067 |
| O6 | C21 | 1.196362 |
| O7 | C32 | 1.399909 |
| O7 | C31 | 1.395069 |
| N8 | C23 | 1.148368 |
| C9 | C10 | 1.523382 |
| C9 | C12 | 1.534941 |
| C9 | C11 | 1.528333 |
| C9 | C13 | 1.533455 |
| C10 | C16 | 1.390014 |
| C10 | C17 | 1.393807 |
| C11 | H34 | 1.090831 |
| C11 | H35 | 1.091686 |
| C11 | H33 | 1.091202 |
| C12 | H37 | 1.091832 |
| C12 | H38 | 1.090285 |
| C12 | H36 | 1.090756 |
| C13 | H40 | 1.090218 |
| C13 | H39 | 1.091306 |
| C13 | H41 | 1.091666 |
| C14 | C23 | 1.459913 |
| C14 | C20 | 1.563983 |
| C14 | C15 | 1.525634 |
| C14 | C21 | 1.538923 |
| C15 | C18 | 1.388957 |
| C15 | C19 | 1.389537 |
| C16 | H42 | 1.080937 |
| C16 | C18 | 1.385647 |
| C17 | H43 | 1.082839 |
| C17 | C19 | 1.382707 |
| C18 | H44 | 1.081331 |
| C19 | H45 | 1.081763 |
| C20 | C22 | 1.500152 |
| C22 | C24 | 1.391874 |
| C22 | C25 | 1.393061 |
| C24 | C26 | 1.389881 |
| C24 | C27 | 1.499167 |
| C25 | C29 | 1.383138 |
| C25 | H46 | 1.080585 |
| C26 | H47 | 1.082077 |
| C26 | C30 | 1.382423 |
| C28 | H49 | 1.089896 |
| C28 | C31 | 1.510102 |
| C28 | H48 | 1.090438 |
| C29 | H50 | 1.081626 |
| C29 | C30 | 1.386298 |
| C30 | H51 | 1.081432 |
| C31 | H53 | 1.100880 |
| C31 | H52 | 1.099601 |
| C32 | H55 | 1.097512 |
| C32 | H56 | 1.088218 |
| C32 | H54 | 1.096983 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32845147 | Eh |
| Nuclear Repulsion | 3588.95922415 | Eh |
| Electronic Energy | -5173.28767562 | Eh |
| One Electron Energy | -9307.57903161 | Eh |
| Two Electron Energy | 4134.29135599 | Eh |
| Potential Energy | -3162.32283247 | Eh |
| Kinetic Energy | 1577.99438100 | Eh |
| Virial Ratio | 2.00401400 | |
| Dispersion correction | -0.037867758 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.87716 | -33.76812 | 1.10904 |
| y | -4.85281 | 5.52582 | 0.67302 |
| z | -40.55785 | 37.83877 | -2.71908 |
| μ [Debye] | 7.65765 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32845147 | Eh |
| Final Single Point Energy | -1584.36631923 | |
| Nuclear Repulsion | 3588.95922415 | Eh |
| Dispersion correction | -0.037867758 | Eh |
Report data
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