GENERAL INFO
| Title: | Cyflumetofen_CONF222_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347562 |
| 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 | 1.336926 |
| F2 | C27 | 1.335025 |
| F3 | C27 | 1.341398 |
| O4 | C21 | 1.306643 |
| O4 | C28 | 1.437645 |
| O5 | C20 | 1.197157 |
| O6 | C21 | 1.198731 |
| O7 | C32 | 1.408012 |
| O7 | C31 | 1.401148 |
| N8 | C23 | 1.148436 |
| C9 | C10 | 1.522718 |
| C9 | C12 | 1.527424 |
| C9 | C11 | 1.533969 |
| C9 | C13 | 1.533742 |
| C10 | C17 | 1.389656 |
| C10 | C16 | 1.397681 |
| C11 | H35 | 1.092117 |
| C11 | H33 | 1.090964 |
| C11 | H34 | 1.091856 |
| C12 | H38 | 1.091639 |
| C12 | H36 | 1.091813 |
| C12 | H37 | 1.091324 |
| C13 | H41 | 1.092312 |
| C13 | H39 | 1.091082 |
| C13 | H40 | 1.091851 |
| C14 | C23 | 1.459648 |
| C14 | C21 | 1.548716 |
| C14 | C20 | 1.561275 |
| C14 | C15 | 1.522037 |
| C15 | C18 | 1.394051 |
| C15 | C19 | 1.384695 |
| C16 | C18 | 1.380674 |
| C16 | H42 | 1.082778 |
| C17 | H43 | 1.081119 |
| C17 | C19 | 1.389400 |
| C18 | H44 | 1.082804 |
| C19 | H45 | 1.082587 |
| C20 | C22 | 1.496599 |
| C22 | C24 | 1.392914 |
| C22 | C25 | 1.391708 |
| C24 | C26 | 1.389714 |
| C24 | C27 | 1.497496 |
| C25 | H46 | 1.081322 |
| C25 | C29 | 1.384913 |
| C26 | H47 | 1.082793 |
| C26 | C30 | 1.384092 |
| C28 | C31 | 1.521072 |
| C28 | H49 | 1.088231 |
| C28 | H48 | 1.092111 |
| C29 | H50 | 1.081825 |
| C29 | C30 | 1.386041 |
| C30 | H51 | 1.081508 |
| C31 | H52 | 1.099866 |
| C31 | H53 | 1.090251 |
| C32 | H54 | 1.095080 |
| C32 | H56 | 1.090343 |
| C32 | H55 | 1.096692 |
Solvation input
| CPCM Dielectric | -0.03743877Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.35206507 | Eh |
| Nuclear Repulsion | 3576.91002435 | Eh |
| Electronic Energy | -5161.26208942 | Eh |
| One Electron Energy | -9284.21027798 | Eh |
| Two Electron Energy | 4122.94818856 | Eh |
| Potential Energy | -3162.27202093 | Eh |
| Kinetic Energy | 1577.91995586 | Eh |
| Virial Ratio | 2.00407632 | |
| Dispersion correction | -0.037615435 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.87848 | -32.51884 | 1.35964 |
| y | -8.69847 | 9.23815 | 0.53968 |
| z | -42.19259 | 38.26222 | -3.93038 |
| μ [Debye] | 10.65972 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35206507 | Eh |
| Final Single Point Energy | -1584.38968051 | |
| CPCM Dielectric | -0.03743877 | Eh |
| Nuclear Repulsion | 3576.91002435 | Eh |
| Dispersion correction | -0.037615435 | Eh |
Report data
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