GENERAL INFO
| Title: | Cyflumetofen_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347525 |
| 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 | 1.337546 |
| F2 | C27 | 1.337870 |
| F3 | C27 | 1.338497 |
| O4 | C21 | 1.306458 |
| O4 | C28 | 1.441361 |
| O5 | C20 | 1.196405 |
| O6 | C21 | 1.199697 |
| O7 | C32 | 1.409373 |
| O7 | C31 | 1.403695 |
| N8 | C23 | 1.148611 |
| C9 | C12 | 1.534344 |
| C9 | C11 | 1.533023 |
| C9 | C10 | 1.523161 |
| C9 | C13 | 1.527428 |
| C10 | C16 | 1.397719 |
| C10 | C17 | 1.389671 |
| C11 | H34 | 1.091276 |
| C11 | H35 | 1.092399 |
| C11 | H33 | 1.092085 |
| C12 | H37 | 1.092406 |
| C12 | H36 | 1.091533 |
| C12 | H38 | 1.091904 |
| C13 | H41 | 1.091538 |
| C13 | H40 | 1.091821 |
| C13 | H39 | 1.091984 |
| C14 | C21 | 1.551554 |
| C14 | C20 | 1.561605 |
| C14 | C15 | 1.518623 |
| C14 | C23 | 1.461250 |
| C15 | C19 | 1.385259 |
| C15 | C18 | 1.394138 |
| C16 | H42 | 1.082845 |
| C16 | C18 | 1.381155 |
| C17 | H43 | 1.081081 |
| C17 | C19 | 1.389555 |
| C18 | H44 | 1.082960 |
| C19 | H45 | 1.082852 |
| C20 | C22 | 1.501965 |
| C22 | C24 | 1.394199 |
| C22 | C25 | 1.393107 |
| C24 | C27 | 1.498004 |
| C24 | C26 | 1.390506 |
| C25 | H46 | 1.080839 |
| C25 | C29 | 1.384720 |
| C26 | H47 | 1.082942 |
| C26 | C30 | 1.383108 |
| C28 | H48 | 1.090883 |
| C28 | C31 | 1.514025 |
| C28 | H49 | 1.089501 |
| C29 | H50 | 1.081834 |
| C29 | C30 | 1.385836 |
| C30 | H51 | 1.081594 |
| C31 | H53 | 1.098830 |
| C31 | H52 | 1.093090 |
| C32 | H56 | 1.094999 |
| C32 | H54 | 1.090909 |
| C32 | H55 | 1.096545 |
Solvation input
| CPCM Dielectric | -0.03744355Eh |
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 | -1584.35385387 | Eh |
| Nuclear Repulsion | 3557.34539236 | Eh |
| Electronic Energy | -5141.69924623 | Eh |
| One Electron Energy | -9245.08255370 | Eh |
| Two Electron Energy | 4103.38330747 | Eh |
| Potential Energy | -3162.23604393 | Eh |
| Kinetic Energy | 1577.88219006 | Eh |
| Virial Ratio | 2.00410149 | |
| Dispersion correction | -0.036792433 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.10835 | -23.52021 | 0.58814 |
| y | -8.44846 | 8.64312 | 0.19466 |
| z | -42.49555 | 37.91603 | -4.57953 |
| μ [Debye] | 11.74626 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35385387 | Eh |
| Final Single Point Energy | -1584.3906463 | |
| CPCM Dielectric | -0.03744355 | Eh |
| Nuclear Repulsion | 3557.34539236 | Eh |
| Dispersion correction | -0.036792433 | Eh |
Report data
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