GENERAL INFO
| Title: | Cyflumetofen_CONF612_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347631 |
| 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 | 1.336973 |
| F2 | C27 | 1.333845 |
| F3 | C27 | 1.335719 |
| O4 | C21 | 1.322065 |
| O4 | C28 | 1.425904 |
| O5 | C20 | 1.195426 |
| O6 | C21 | 1.189185 |
| O7 | C31 | 1.395545 |
| O7 | C32 | 1.400833 |
| N8 | C23 | 1.149137 |
| C9 | C10 | 1.523224 |
| C9 | C12 | 1.533786 |
| C9 | C11 | 1.534621 |
| C9 | C13 | 1.528518 |
| C10 | C17 | 1.394028 |
| C10 | C16 | 1.391240 |
| C11 | H34 | 1.091664 |
| C11 | H35 | 1.091029 |
| C11 | H33 | 1.090447 |
| C12 | H38 | 1.091856 |
| C12 | H36 | 1.090696 |
| C12 | H37 | 1.090399 |
| C13 | H40 | 1.091395 |
| C13 | H41 | 1.091193 |
| C13 | H39 | 1.090812 |
| C14 | C15 | 1.520978 |
| C14 | C21 | 1.546552 |
| C14 | C20 | 1.554055 |
| C14 | C23 | 1.459840 |
| C15 | C19 | 1.389203 |
| C15 | C18 | 1.388638 |
| C16 | H42 | 1.080651 |
| C16 | C18 | 1.385750 |
| C17 | H43 | 1.082896 |
| C17 | C19 | 1.383637 |
| C18 | H44 | 1.081279 |
| C19 | H45 | 1.082115 |
| C20 | C22 | 1.500620 |
| C22 | C24 | 1.396842 |
| C22 | C25 | 1.390607 |
| C24 | C26 | 1.387036 |
| C24 | C27 | 1.503479 |
| C25 | H46 | 1.080455 |
| C25 | C29 | 1.385619 |
| C26 | H47 | 1.080601 |
| C26 | C30 | 1.385482 |
| C28 | H48 | 1.090682 |
| C28 | C31 | 1.511594 |
| C28 | H49 | 1.089848 |
| C29 | C30 | 1.382611 |
| C29 | H50 | 1.081488 |
| C30 | H51 | 1.081375 |
| C31 | H52 | 1.099643 |
| C31 | H53 | 1.100972 |
| C32 | H56 | 1.088803 |
| C32 | H54 | 1.096374 |
| C32 | H55 | 1.097274 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33296391 | Eh |
| Nuclear Repulsion | 3429.05430965 | Eh |
| Electronic Energy | -5013.38727356 | Eh |
| One Electron Energy | -8988.28465853 | Eh |
| Two Electron Energy | 3974.89738497 | Eh |
| Potential Energy | -3162.31417491 | Eh |
| Kinetic Energy | 1577.98121100 | Eh |
| Virial Ratio | 2.00402524 | |
| Dispersion correction | -0.032856564 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.33697 | -53.53596 | 0.80101 |
| y | -24.92561 | 24.61476 | -0.31085 |
| z | 2.59841 | -1.56632 | 1.03208 |
| μ [Debye] | 3.41344 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33296391 | Eh |
| Final Single Point Energy | -1584.36582047 | |
| Nuclear Repulsion | 3429.05430965 | Eh |
| Dispersion correction | -0.032856564 | Eh |
Report data
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