GENERAL INFO
| Title: | Cyflumetofen_CONF423_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347534 |
| 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 | 1.340317 |
| F2 | C27 | 1.338246 |
| F3 | C27 | 1.335865 |
| O4 | C21 | 1.309447 |
| O4 | C28 | 1.441712 |
| O5 | C20 | 1.197287 |
| O6 | C21 | 1.196940 |
| O7 | C31 | 1.403834 |
| O7 | C32 | 1.406531 |
| N8 | C23 | 1.148084 |
| C9 | C11 | 1.534477 |
| C9 | C10 | 1.523309 |
| C9 | C12 | 1.527560 |
| C9 | C13 | 1.533163 |
| C10 | C17 | 1.389261 |
| C10 | C16 | 1.398247 |
| C11 | H34 | 1.091959 |
| C11 | H33 | 1.091052 |
| C11 | H35 | 1.092196 |
| C12 | H37 | 1.091389 |
| C12 | H36 | 1.091729 |
| C12 | H38 | 1.091737 |
| C13 | H40 | 1.090954 |
| C13 | H41 | 1.091765 |
| C13 | H39 | 1.092162 |
| C14 | C23 | 1.459243 |
| C14 | C20 | 1.566952 |
| C14 | C21 | 1.547490 |
| C14 | C15 | 1.524361 |
| C15 | C18 | 1.395506 |
| C15 | C19 | 1.384929 |
| C16 | C18 | 1.381120 |
| C16 | H42 | 1.082953 |
| C17 | H43 | 1.081123 |
| C17 | C19 | 1.389842 |
| C18 | H44 | 1.082487 |
| C19 | H45 | 1.082407 |
| C20 | C22 | 1.498416 |
| C22 | C24 | 1.394259 |
| C22 | C25 | 1.392460 |
| C24 | C26 | 1.390277 |
| C24 | C27 | 1.498645 |
| C25 | C29 | 1.384582 |
| C25 | H46 | 1.080541 |
| C26 | H47 | 1.082771 |
| C26 | C30 | 1.383658 |
| C28 | H48 | 1.088730 |
| C28 | H49 | 1.090110 |
| C28 | C31 | 1.506605 |
| C29 | C30 | 1.385532 |
| C29 | H50 | 1.081844 |
| C30 | H51 | 1.081584 |
| C31 | H53 | 1.099621 |
| C31 | H52 | 1.098473 |
| C32 | H54 | 1.096582 |
| C32 | H55 | 1.089785 |
| C32 | H56 | 1.096538 |
Solvation input
| CPCM Dielectric | -0.03926838Eh |
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 | -1584.35499230 | Eh |
| Nuclear Repulsion | 3562.35536399 | Eh |
| Electronic Energy | -5146.71035629 | Eh |
| One Electron Energy | -9254.42761050 | Eh |
| Two Electron Energy | 4107.71725420 | Eh |
| Potential Energy | -3162.24253890 | Eh |
| Kinetic Energy | 1577.88754660 | Eh |
| Virial Ratio | 2.00409880 | |
| Dispersion correction | -0.037085366 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.91084 | -28.59888 | 0.31196 |
| y | -7.61646 | 8.52171 | 0.90525 |
| z | -46.36480 | 41.12633 | -5.23847 |
| μ [Debye] | 13.53572 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3549923 | Eh |
| Final Single Point Energy | -1584.39207767 | |
| CPCM Dielectric | -0.03926838 | Eh |
| Nuclear Repulsion | 3562.35536399 | Eh |
| Dispersion correction | -0.037085366 | Eh |
Report data
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