GENERAL INFO
| Title: | Cyflumetofen_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347530 |
| 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 | 1.335000 |
| F2 | C27 | 1.336744 |
| F3 | C27 | 1.340572 |
| O4 | C21 | 1.308252 |
| O4 | C28 | 1.440505 |
| O5 | C20 | 1.197720 |
| O6 | C21 | 1.199158 |
| O7 | C31 | 1.403556 |
| O7 | C32 | 1.409060 |
| N8 | C23 | 1.148776 |
| C9 | C10 | 1.523472 |
| C9 | C11 | 1.533728 |
| C9 | C12 | 1.527600 |
| C9 | C13 | 1.533724 |
| C10 | C16 | 1.397697 |
| C10 | C17 | 1.390009 |
| C11 | H35 | 1.092258 |
| C11 | H33 | 1.091111 |
| C11 | H34 | 1.091788 |
| C12 | H38 | 1.091377 |
| C12 | H36 | 1.091820 |
| C12 | H37 | 1.091705 |
| C13 | H41 | 1.092307 |
| C13 | H40 | 1.091795 |
| C13 | H39 | 1.091160 |
| C14 | C21 | 1.547419 |
| C14 | C23 | 1.459745 |
| C14 | C20 | 1.558406 |
| C14 | C15 | 1.524329 |
| C15 | C19 | 1.384860 |
| C15 | C18 | 1.392775 |
| C16 | H42 | 1.082915 |
| C16 | C18 | 1.381812 |
| C17 | H43 | 1.081120 |
| C17 | C19 | 1.389892 |
| C18 | H44 | 1.082537 |
| C19 | H45 | 1.082880 |
| C20 | C22 | 1.491510 |
| C22 | C25 | 1.390294 |
| C22 | C24 | 1.400422 |
| C24 | C26 | 1.387279 |
| C24 | C27 | 1.504035 |
| C25 | C29 | 1.385914 |
| C25 | H46 | 1.083068 |
| C26 | H47 | 1.081105 |
| C26 | C30 | 1.387953 |
| C28 | H49 | 1.089504 |
| C28 | H48 | 1.090689 |
| C28 | C31 | 1.513440 |
| C29 | C30 | 1.383971 |
| C29 | H50 | 1.081928 |
| C30 | H51 | 1.081460 |
| C31 | H53 | 1.098711 |
| C31 | H52 | 1.092853 |
| C32 | H55 | 1.089834 |
| C32 | H56 | 1.096044 |
| C32 | H54 | 1.094184 |
Solvation input
| CPCM Dielectric | -0.03746663Eh |
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 | -1584.35722426 | Eh |
| Nuclear Repulsion | 3418.75064937 | Eh |
| Electronic Energy | -5003.10787363 | Eh |
| One Electron Energy | -8969.12417762 | Eh |
| Two Electron Energy | 3966.01630399 | Eh |
| Potential Energy | -3162.23470053 | Eh |
| Kinetic Energy | 1577.87747627 | Eh |
| Virial Ratio | 2.00410662 | |
| Dispersion correction | -0.032518799 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.04018 | -39.15993 | -0.11975 |
| y | -23.31775 | 21.49132 | -1.82643 |
| z | -23.84402 | 23.52491 | -0.31910 |
| μ [Debye] | 4.72256 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35722426 | Eh |
| Final Single Point Energy | -1584.38974306 | |
| CPCM Dielectric | -0.03746663 | Eh |
| Nuclear Repulsion | 3418.75064937 | Eh |
| Dispersion correction | -0.032518799 | Eh |
Report data
This HTML file
