GENERAL INFO
| Title: | Cyflumetofen_CONF642_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347622 |
| 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 | 1.337709 |
| F2 | C27 | 1.336422 |
| F3 | C27 | 1.334452 |
| O4 | C21 | 1.312039 |
| O4 | C28 | 1.430176 |
| O5 | C20 | 1.193608 |
| O6 | C21 | 1.199226 |
| O7 | C32 | 1.397178 |
| O7 | C31 | 1.393804 |
| N8 | C23 | 1.148014 |
| C9 | C10 | 1.523372 |
| C9 | C12 | 1.534820 |
| C9 | C11 | 1.528376 |
| C9 | C13 | 1.533993 |
| C10 | C16 | 1.389844 |
| C10 | C17 | 1.393625 |
| C11 | H33 | 1.090802 |
| C11 | H34 | 1.091621 |
| C11 | H35 | 1.091237 |
| C12 | H36 | 1.091831 |
| C12 | H37 | 1.090248 |
| C12 | H38 | 1.090784 |
| C13 | H41 | 1.090178 |
| C13 | H40 | 1.091278 |
| C13 | H39 | 1.091768 |
| C14 | C23 | 1.459813 |
| C14 | C21 | 1.538694 |
| C14 | C20 | 1.563383 |
| C14 | C15 | 1.525333 |
| C15 | C18 | 1.389051 |
| C15 | C19 | 1.388805 |
| C16 | C18 | 1.386229 |
| C16 | H42 | 1.080958 |
| C17 | H43 | 1.082730 |
| C17 | C19 | 1.381856 |
| C18 | H44 | 1.082548 |
| C19 | H45 | 1.081636 |
| C20 | C22 | 1.500862 |
| C22 | C24 | 1.391836 |
| C22 | C25 | 1.393173 |
| C24 | C26 | 1.390057 |
| C24 | C27 | 1.499626 |
| C25 | C29 | 1.383281 |
| C25 | H46 | 1.080247 |
| C26 | H47 | 1.082015 |
| C26 | C30 | 1.382206 |
| C28 | C31 | 1.512230 |
| C28 | H49 | 1.088569 |
| C28 | H48 | 1.091418 |
| C29 | H50 | 1.081663 |
| C29 | C30 | 1.386094 |
| C30 | H51 | 1.081352 |
| C31 | H52 | 1.102257 |
| C31 | H53 | 1.099605 |
| C32 | H55 | 1.089191 |
| C32 | H56 | 1.098001 |
| C32 | H54 | 1.097535 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32856048 | Eh |
| Nuclear Repulsion | 3574.93395258 | Eh |
| Electronic Energy | -5159.26251306 | Eh |
| One Electron Energy | -9279.24967576 | Eh |
| Two Electron Energy | 4119.98716270 | Eh |
| Potential Energy | -3162.31841543 | Eh |
| Kinetic Energy | 1577.98985494 | Eh |
| Virial Ratio | 2.00401695 | |
| Dispersion correction | -0.037310967 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.03750 | -31.50003 | 0.53747 |
| y | -4.68866 | 5.69191 | 1.00325 |
| z | -43.99252 | 40.84811 | -3.14441 |
| μ [Debye] | 8.49991 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32856048 | Eh |
| Final Single Point Energy | -1584.36587145 | |
| Nuclear Repulsion | 3574.93395258 | Eh |
| Dispersion correction | -0.037310967 | Eh |
Report data
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