GENERAL INFO
| Title: | Cyflumetofen_CONF181_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347705 |
| 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 | 1.331925 |
| F2 | C27 | 1.338719 |
| F3 | C27 | 1.334785 |
| O4 | C21 | 1.321032 |
| O4 | C28 | 1.428709 |
| O5 | C20 | 1.193218 |
| O6 | C21 | 1.193481 |
| O7 | C32 | 1.399011 |
| O7 | C31 | 1.393062 |
| N8 | C23 | 1.149526 |
| C9 | C12 | 1.528535 |
| C9 | C13 | 1.534585 |
| C9 | C10 | 1.523839 |
| C9 | C11 | 1.534727 |
| C10 | C16 | 1.391520 |
| C10 | C17 | 1.393023 |
| C11 | H34 | 1.091782 |
| C11 | H35 | 1.090352 |
| C11 | H33 | 1.091411 |
| C12 | H37 | 1.090846 |
| C12 | H36 | 1.091623 |
| C12 | H38 | 1.091066 |
| C13 | H39 | 1.091872 |
| C13 | H40 | 1.090339 |
| C13 | H41 | 1.090620 |
| C14 | C23 | 1.459133 |
| C14 | C21 | 1.532669 |
| C14 | C20 | 1.564839 |
| C14 | C15 | 1.528572 |
| C15 | C18 | 1.387400 |
| C15 | C19 | 1.387965 |
| C16 | C18 | 1.385301 |
| C16 | H42 | 1.080774 |
| C17 | H43 | 1.082978 |
| C17 | C19 | 1.384351 |
| C18 | H44 | 1.080095 |
| C19 | H45 | 1.081891 |
| C20 | C22 | 1.499018 |
| C22 | C24 | 1.400265 |
| C22 | C25 | 1.390609 |
| C24 | C26 | 1.387083 |
| C24 | C27 | 1.507488 |
| C25 | H46 | 1.080782 |
| C25 | C29 | 1.385448 |
| C26 | C30 | 1.386029 |
| C26 | H47 | 1.080302 |
| C28 | H48 | 1.090644 |
| C28 | H49 | 1.089854 |
| C28 | C31 | 1.511166 |
| C29 | H50 | 1.081463 |
| C29 | C30 | 1.381258 |
| C30 | H51 | 1.081328 |
| C31 | H53 | 1.101555 |
| C31 | H52 | 1.100426 |
| C32 | H55 | 1.088467 |
| C32 | H54 | 1.097615 |
| C32 | H56 | 1.097010 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33044771 | Eh |
| Nuclear Repulsion | 3461.16572697 | Eh |
| Electronic Energy | -5045.49617467 | Eh |
| One Electron Energy | -9052.43350218 | Eh |
| Two Electron Energy | 4006.93732751 | Eh |
| Potential Energy | -3162.30217514 | Eh |
| Kinetic Energy | 1577.97172743 | Eh |
| Virial Ratio | 2.00402968 | |
| Dispersion correction | -0.034713274 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.04968 | -51.07512 | -0.02544 |
| y | -25.18183 | 23.91152 | -1.27031 |
| z | -23.99165 | 22.48669 | -1.50496 |
| μ [Debye] | 5.00628 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33044771 | Eh |
| Final Single Point Energy | -1584.36516098 | |
| Nuclear Repulsion | 3461.16572697 | Eh |
| Dispersion correction | -0.034713274 | Eh |
Report data
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