GENERAL INFO
| Title: | Cyflumetofen_CONF291_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347551 |
| 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 | 1.337617 |
| F2 | C27 | 1.335082 |
| F3 | C27 | 1.341818 |
| O4 | C28 | 1.439870 |
| O4 | C21 | 1.309407 |
| O5 | C20 | 1.197334 |
| O6 | C21 | 1.198682 |
| O7 | C31 | 1.402167 |
| O7 | C32 | 1.405820 |
| N8 | C23 | 1.148289 |
| C9 | C10 | 1.522923 |
| C9 | C11 | 1.527481 |
| C9 | C12 | 1.533761 |
| C9 | C13 | 1.533957 |
| C10 | C17 | 1.397351 |
| C10 | C16 | 1.389695 |
| C11 | H35 | 1.091697 |
| C11 | H34 | 1.091398 |
| C11 | H33 | 1.091730 |
| C12 | H38 | 1.090988 |
| C12 | H37 | 1.092236 |
| C12 | H36 | 1.091912 |
| C13 | H39 | 1.091114 |
| C13 | H40 | 1.092201 |
| C13 | H41 | 1.091767 |
| C14 | C23 | 1.459190 |
| C14 | C20 | 1.564461 |
| C14 | C15 | 1.525392 |
| C14 | C21 | 1.543467 |
| C15 | C19 | 1.394799 |
| C15 | C18 | 1.385440 |
| C16 | H42 | 1.081132 |
| C16 | C18 | 1.389635 |
| C17 | H43 | 1.082721 |
| C17 | C19 | 1.380952 |
| C18 | H44 | 1.082455 |
| C19 | H45 | 1.081658 |
| C20 | C22 | 1.496433 |
| C22 | C24 | 1.393388 |
| C22 | C25 | 1.391940 |
| C24 | C26 | 1.389831 |
| C24 | C27 | 1.497380 |
| C25 | C29 | 1.384698 |
| C25 | H46 | 1.081228 |
| C26 | H47 | 1.082793 |
| C26 | C30 | 1.384152 |
| C28 | C31 | 1.505822 |
| C28 | H49 | 1.088665 |
| C28 | H48 | 1.090194 |
| C29 | H50 | 1.081770 |
| C29 | C30 | 1.386148 |
| C30 | H51 | 1.081516 |
| C31 | H53 | 1.099279 |
| C31 | H52 | 1.098735 |
| C32 | H55 | 1.096725 |
| C32 | H56 | 1.089482 |
| C32 | H54 | 1.096443 |
Solvation input
| CPCM Dielectric | -0.03749186Eh |
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 | -1584.35569680 | Eh |
| Nuclear Repulsion | 3567.34963061 | Eh |
| Electronic Energy | -5151.70532741 | Eh |
| One Electron Energy | -9265.35980700 | Eh |
| Two Electron Energy | 4113.65447959 | Eh |
| Potential Energy | -3162.26686539 | Eh |
| Kinetic Energy | 1577.91116859 | Eh |
| Virial Ratio | 2.00408421 | |
| Dispersion correction | -0.037022115 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.64974 | -34.69502 | 1.95473 |
| y | -7.66765 | 8.36248 | 0.69483 |
| z | -43.34655 | 39.42641 | -3.92015 |
| μ [Debye] | 11.27347 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3556968 | Eh |
| Final Single Point Energy | -1584.39271892 | |
| CPCM Dielectric | -0.03749186 | Eh |
| Nuclear Repulsion | 3567.34963061 | Eh |
| Dispersion correction | -0.037022115 | Eh |
Report data
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