GENERAL INFO
| Title: | Cyflumetofen_CONF423_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347668 |
| 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 | 1.336111 |
| F2 | C27 | 1.337017 |
| F3 | C27 | 1.335340 |
| O4 | C28 | 1.431071 |
| O4 | C21 | 1.326085 |
| O5 | C20 | 1.193923 |
| O6 | C21 | 1.191598 |
| O7 | C31 | 1.399212 |
| O7 | C32 | 1.400215 |
| N8 | C23 | 1.147849 |
| C9 | C11 | 1.534790 |
| C9 | C10 | 1.523060 |
| C9 | C12 | 1.528435 |
| C9 | C13 | 1.534558 |
| C10 | C17 | 1.388112 |
| C10 | C16 | 1.395836 |
| C11 | H34 | 1.090857 |
| C11 | H33 | 1.090514 |
| C11 | H35 | 1.091862 |
| C12 | H37 | 1.090846 |
| C12 | H36 | 1.091195 |
| C12 | H38 | 1.091344 |
| C13 | H40 | 1.090458 |
| C13 | H41 | 1.090715 |
| C13 | H39 | 1.091701 |
| C14 | C20 | 1.566071 |
| C14 | C21 | 1.542647 |
| C14 | C23 | 1.459590 |
| C14 | C15 | 1.525789 |
| C15 | C19 | 1.384692 |
| C15 | C18 | 1.395009 |
| C16 | H42 | 1.082982 |
| C16 | C18 | 1.380342 |
| C17 | C19 | 1.388740 |
| C17 | H43 | 1.080763 |
| C18 | H44 | 1.081532 |
| C19 | H45 | 1.081684 |
| C20 | C22 | 1.501566 |
| C22 | C24 | 1.391972 |
| C22 | C25 | 1.392720 |
| C24 | C26 | 1.390124 |
| C24 | C27 | 1.500578 |
| C25 | H46 | 1.080185 |
| C25 | C29 | 1.382923 |
| C26 | H47 | 1.082148 |
| C26 | C30 | 1.382150 |
| C28 | H49 | 1.090364 |
| C28 | C31 | 1.509214 |
| C28 | H48 | 1.089292 |
| C29 | H50 | 1.081585 |
| C29 | C30 | 1.385455 |
| C30 | H51 | 1.081447 |
| C31 | H53 | 1.101071 |
| C31 | H52 | 1.099256 |
| C32 | H55 | 1.089010 |
| C32 | H54 | 1.097292 |
| C32 | H56 | 1.097449 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32909460 | Eh |
| Nuclear Repulsion | 3560.54787218 | Eh |
| Electronic Energy | -5144.87696677 | Eh |
| One Electron Energy | -9250.17152134 | Eh |
| Two Electron Energy | 4105.29455457 | Eh |
| Potential Energy | -3162.29428845 | Eh |
| Kinetic Energy | 1577.96519385 | Eh |
| Virial Ratio | 2.00403298 | |
| Dispersion correction | -0.036740797 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.27476 | -29.91428 | 0.36048 |
| y | -8.70057 | 9.34824 | 0.64767 |
| z | -46.98306 | 43.19567 | -3.78739 |
| μ [Debye] | 9.80940 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3290946 | Eh |
| Final Single Point Energy | -1584.3658354 | |
| Nuclear Repulsion | 3560.54787218 | Eh |
| Dispersion correction | -0.036740797 | Eh |
Report data
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