GENERAL INFO
| Title: | Cyflumetofen_CONF284_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347554 |
| 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 | 1.336701 |
| F2 | C27 | 1.335086 |
| F3 | C27 | 1.340884 |
| O4 | C28 | 1.441115 |
| O4 | C21 | 1.306573 |
| O5 | C20 | 1.198842 |
| O6 | C21 | 1.200093 |
| O7 | C32 | 1.410299 |
| O7 | C31 | 1.403047 |
| N8 | C23 | 1.148170 |
| C9 | C10 | 1.523526 |
| C9 | C13 | 1.533545 |
| C9 | C12 | 1.527617 |
| C9 | C11 | 1.534316 |
| C10 | C16 | 1.391749 |
| C10 | C17 | 1.395967 |
| C11 | H33 | 1.090984 |
| C11 | H35 | 1.092189 |
| C11 | H34 | 1.092223 |
| C12 | H37 | 1.091826 |
| C12 | H38 | 1.091351 |
| C12 | H36 | 1.091734 |
| C13 | H41 | 1.091781 |
| C13 | H39 | 1.092181 |
| C13 | H40 | 1.091242 |
| C14 | C15 | 1.529376 |
| C14 | C23 | 1.461080 |
| C14 | C21 | 1.543181 |
| C14 | C20 | 1.555934 |
| C15 | C18 | 1.387378 |
| C15 | C19 | 1.391030 |
| C16 | C18 | 1.388442 |
| C16 | H42 | 1.081139 |
| C17 | H43 | 1.082911 |
| C17 | C19 | 1.383627 |
| C18 | H44 | 1.082169 |
| C19 | H45 | 1.082981 |
| C20 | C22 | 1.493365 |
| C22 | C25 | 1.390327 |
| C22 | C24 | 1.401795 |
| C24 | C27 | 1.504457 |
| C24 | C26 | 1.386794 |
| C25 | H46 | 1.081449 |
| C25 | C29 | 1.386331 |
| C26 | C30 | 1.387590 |
| C26 | H47 | 1.080909 |
| C28 | H48 | 1.089555 |
| C28 | H49 | 1.090957 |
| C28 | C31 | 1.516093 |
| C29 | C30 | 1.382550 |
| C29 | H50 | 1.081599 |
| C30 | H51 | 1.081579 |
| C31 | H53 | 1.093134 |
| C31 | H52 | 1.098965 |
| C32 | H54 | 1.093934 |
| C32 | H56 | 1.090772 |
| C32 | H55 | 1.096305 |
Solvation input
| CPCM Dielectric | -0.03797043Eh |
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 | -1584.35546698 | Eh |
| Nuclear Repulsion | 3422.31757356 | Eh |
| Electronic Energy | -5006.67304054 | Eh |
| One Electron Energy | -8974.25906554 | Eh |
| Two Electron Energy | 3967.58602500 | Eh |
| Potential Energy | -3162.23681366 | Eh |
| Kinetic Energy | 1577.88134668 | Eh |
| Virial Ratio | 2.00410305 | |
| Dispersion correction | -0.034910272 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 72.14273 | -69.06648 | 3.07625 |
| y | -9.80987 | 11.28496 | 1.47509 |
| z | -13.02500 | 13.86260 | 0.83761 |
| μ [Debye] | 8.92919 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35546698 | Eh |
| Final Single Point Energy | -1584.39037725 | |
| CPCM Dielectric | -0.03797043 | Eh |
| Nuclear Repulsion | 3422.31757356 | Eh |
| Dispersion correction | -0.034910272 | Eh |
Report data
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