GENERAL INFO
| Title: | Cyflumetofen_CONF280_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347688 |
| 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 | 1.335150 |
| F2 | C27 | 1.337045 |
| F3 | C27 | 1.336911 |
| O4 | C21 | 1.315884 |
| O4 | C28 | 1.428678 |
| O5 | C20 | 1.193155 |
| O6 | C21 | 1.195809 |
| O7 | C31 | 1.394940 |
| O7 | C32 | 1.399050 |
| N8 | C23 | 1.148326 |
| C9 | C12 | 1.534991 |
| C9 | C10 | 1.523515 |
| C9 | C11 | 1.528641 |
| C9 | C13 | 1.533667 |
| C10 | C17 | 1.395297 |
| C10 | C16 | 1.388871 |
| C11 | H33 | 1.091084 |
| C11 | H35 | 1.090847 |
| C11 | H34 | 1.091368 |
| C12 | H38 | 1.091695 |
| C12 | H36 | 1.090611 |
| C12 | H37 | 1.091333 |
| C13 | H39 | 1.091799 |
| C13 | H41 | 1.090471 |
| C13 | H40 | 1.090718 |
| C14 | C21 | 1.542491 |
| C14 | C23 | 1.459961 |
| C14 | C20 | 1.561136 |
| C14 | C15 | 1.524895 |
| C15 | C19 | 1.393065 |
| C15 | C18 | 1.384745 |
| C16 | H42 | 1.080714 |
| C16 | C18 | 1.387921 |
| C17 | H43 | 1.082938 |
| C17 | C19 | 1.380585 |
| C18 | H44 | 1.081839 |
| C19 | H45 | 1.081697 |
| C20 | C22 | 1.500666 |
| C22 | C24 | 1.391243 |
| C22 | C25 | 1.392923 |
| C24 | C26 | 1.390433 |
| C24 | C27 | 1.499977 |
| C25 | H46 | 1.080403 |
| C25 | C29 | 1.383205 |
| C26 | H47 | 1.082143 |
| C26 | C30 | 1.381954 |
| C28 | H49 | 1.089919 |
| C28 | H48 | 1.090535 |
| C28 | C31 | 1.509653 |
| C29 | H50 | 1.081691 |
| C29 | C30 | 1.386213 |
| C30 | H51 | 1.081372 |
| C31 | H52 | 1.099963 |
| C31 | H53 | 1.101568 |
| C32 | H55 | 1.097716 |
| C32 | H56 | 1.089050 |
| C32 | H54 | 1.096752 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33003463 | Eh |
| Nuclear Repulsion | 3559.91814959 | Eh |
| Electronic Energy | -5144.24818422 | Eh |
| One Electron Energy | -9249.38136765 | Eh |
| Two Electron Energy | 4105.13318344 | Eh |
| Potential Energy | -3162.31306595 | Eh |
| Kinetic Energy | 1577.98303132 | Eh |
| Virial Ratio | 2.00402223 | |
| Dispersion correction | -0.036887173 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.39947 | -35.16053 | 1.23893 |
| y | -7.97475 | 8.47401 | 0.49925 |
| z | -45.09811 | 42.01746 | -3.08065 |
| μ [Debye] | 8.53477 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33003463 | Eh |
| Final Single Point Energy | -1584.3669218 | |
| Nuclear Repulsion | 3559.91814959 | Eh |
| Dispersion correction | -0.036887173 | Eh |
Report data
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