GENERAL INFO
| Title: | Cyflumetofen_CONF95_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347583 |
| 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 | 1.334232 |
| F2 | C27 | 1.337859 |
| F3 | C27 | 1.335910 |
| O4 | C21 | 1.311253 |
| O4 | C28 | 1.437523 |
| O5 | C20 | 1.194078 |
| O6 | C21 | 1.200265 |
| O7 | C31 | 1.391968 |
| O7 | C32 | 1.407921 |
| N8 | C23 | 1.148360 |
| C9 | C11 | 1.528182 |
| C9 | C12 | 1.534667 |
| C9 | C13 | 1.533950 |
| C9 | C10 | 1.523836 |
| C10 | C17 | 1.390749 |
| C10 | C16 | 1.393705 |
| C11 | H35 | 1.091274 |
| C11 | H34 | 1.090782 |
| C11 | H33 | 1.091262 |
| C12 | H36 | 1.090784 |
| C12 | H38 | 1.090381 |
| C12 | H37 | 1.091664 |
| C13 | H40 | 1.090139 |
| C13 | H41 | 1.091643 |
| C13 | H39 | 1.090774 |
| C14 | C15 | 1.525655 |
| C14 | C20 | 1.570074 |
| C14 | C23 | 1.459804 |
| C14 | C21 | 1.539120 |
| C15 | C18 | 1.390349 |
| C15 | C19 | 1.389848 |
| C16 | H42 | 1.082686 |
| C16 | C18 | 1.382725 |
| C17 | H43 | 1.080815 |
| C17 | C19 | 1.386552 |
| C18 | H44 | 1.081676 |
| C19 | H45 | 1.080867 |
| C20 | C22 | 1.499056 |
| C22 | C24 | 1.390803 |
| C22 | C25 | 1.392724 |
| C24 | C26 | 1.390146 |
| C24 | C27 | 1.498830 |
| C25 | C29 | 1.383038 |
| C25 | H46 | 1.080582 |
| C26 | C30 | 1.382208 |
| C26 | H47 | 1.082149 |
| C28 | C31 | 1.521016 |
| C28 | H49 | 1.091895 |
| C28 | H48 | 1.088918 |
| C29 | C30 | 1.386199 |
| C29 | H50 | 1.081544 |
| C30 | H51 | 1.081354 |
| C31 | H53 | 1.093984 |
| C31 | H52 | 1.098926 |
| C32 | H54 | 1.092848 |
| C32 | H55 | 1.097036 |
| C32 | H56 | 1.089129 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32959121 | Eh |
| Nuclear Repulsion | 3494.90174926 | Eh |
| Electronic Energy | -5079.23134046 | Eh |
| One Electron Energy | -9119.05200190 | Eh |
| Two Electron Energy | 4039.82066144 | Eh |
| Potential Energy | -3162.30191680 | Eh |
| Kinetic Energy | 1577.97232559 | Eh |
| Virial Ratio | 2.00402876 | |
| Dispersion correction | -0.035367385 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.82552 | -29.41981 | 1.40571 |
| y | -5.30290 | 6.99093 | 1.68803 |
| z | -25.05202 | 23.30714 | -1.74488 |
| μ [Debye] | 7.13068 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32959121 | Eh |
| Final Single Point Energy | -1584.36495859 | |
| Nuclear Repulsion | 3494.90174926 | Eh |
| Dispersion correction | -0.035367385 | Eh |
Report data
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