GENERAL INFO
| Title: | Cyflumetofen_CONF551_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347644 |
| 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 | 1.334488 |
| F2 | C27 | 1.334361 |
| F3 | C27 | 1.336884 |
| O4 | C28 | 1.429647 |
| O4 | C21 | 1.318588 |
| O5 | C20 | 1.196673 |
| O6 | C21 | 1.191599 |
| O7 | C31 | 1.398130 |
| O7 | C32 | 1.398514 |
| N8 | C23 | 1.148715 |
| C9 | C10 | 1.523127 |
| C9 | C11 | 1.528671 |
| C9 | C13 | 1.534204 |
| C9 | C12 | 1.535062 |
| C10 | C16 | 1.396216 |
| C10 | C17 | 1.388981 |
| C11 | H35 | 1.091398 |
| C11 | H34 | 1.090739 |
| C11 | H33 | 1.091123 |
| C12 | H37 | 1.090681 |
| C12 | H38 | 1.091849 |
| C12 | H36 | 1.090446 |
| C13 | H40 | 1.090011 |
| C13 | H41 | 1.091492 |
| C13 | H39 | 1.090848 |
| C14 | C15 | 1.521791 |
| C14 | C20 | 1.554369 |
| C14 | C23 | 1.458324 |
| C14 | C21 | 1.545393 |
| C15 | C19 | 1.385041 |
| C15 | C18 | 1.393363 |
| C16 | H42 | 1.082552 |
| C16 | C18 | 1.380570 |
| C17 | H43 | 1.080769 |
| C17 | C19 | 1.388945 |
| C18 | H44 | 1.081128 |
| C19 | H45 | 1.082073 |
| C20 | C22 | 1.498468 |
| C22 | C25 | 1.389680 |
| C22 | C24 | 1.397375 |
| C24 | C26 | 1.386500 |
| C24 | C27 | 1.504227 |
| C25 | H46 | 1.081027 |
| C25 | C29 | 1.386132 |
| C26 | H47 | 1.080535 |
| C26 | C30 | 1.386140 |
| C28 | H49 | 1.090667 |
| C28 | H48 | 1.088611 |
| C28 | C31 | 1.519521 |
| C29 | C30 | 1.382584 |
| C29 | H50 | 1.081498 |
| C30 | H51 | 1.081305 |
| C31 | H53 | 1.099065 |
| C31 | H52 | 1.099727 |
| C32 | H56 | 1.097407 |
| C32 | H55 | 1.089069 |
| C32 | H54 | 1.097371 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33408534 | Eh |
| Nuclear Repulsion | 3392.72060269 | Eh |
| Electronic Energy | -4977.05468803 | Eh |
| One Electron Energy | -8914.93912528 | Eh |
| Two Electron Energy | 3937.88443725 | Eh |
| Potential Energy | -3162.30947218 | Eh |
| Kinetic Energy | 1577.97538684 | Eh |
| Virial Ratio | 2.00402966 | |
| Dispersion correction | -0.032214298 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.30949 | -53.12372 | 1.18577 |
| y | 0.48912 | 1.01759 | 1.50671 |
| z | -11.17414 | 11.46082 | 0.28668 |
| μ [Debye] | 4.92768 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33408534 | Eh |
| Final Single Point Energy | -1584.36629964 | |
| Nuclear Repulsion | 3392.72060269 | Eh |
| Dispersion correction | -0.032214298 | Eh |
Report data
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