GENERAL INFO
| Title: | Cyflumetofen_CONF286_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347552 |
| 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 | 1.334218 |
| F3 | C27 | 1.341128 |
| O4 | C28 | 1.435111 |
| O4 | C21 | 1.313535 |
| O5 | C20 | 1.200011 |
| O6 | C21 | 1.195007 |
| O7 | C31 | 1.402875 |
| O7 | C32 | 1.405718 |
| N8 | C23 | 1.148437 |
| C9 | C13 | 1.533699 |
| C9 | C10 | 1.523234 |
| C9 | C11 | 1.527485 |
| C9 | C12 | 1.534111 |
| C10 | C17 | 1.390505 |
| C10 | C16 | 1.397232 |
| C11 | H34 | 1.091606 |
| C11 | H33 | 1.091878 |
| C11 | H35 | 1.091371 |
| C12 | H37 | 1.091158 |
| C12 | H38 | 1.091812 |
| C12 | H36 | 1.092289 |
| C13 | H39 | 1.092099 |
| C13 | H41 | 1.090802 |
| C13 | H40 | 1.091821 |
| C14 | C15 | 1.522007 |
| C14 | C20 | 1.555848 |
| C14 | C23 | 1.458456 |
| C14 | C21 | 1.546484 |
| C15 | C19 | 1.385741 |
| C15 | C18 | 1.393535 |
| C16 | H42 | 1.082793 |
| C16 | C18 | 1.381442 |
| C17 | H43 | 1.081095 |
| C17 | C19 | 1.389768 |
| C18 | H44 | 1.081913 |
| C19 | H45 | 1.082669 |
| C20 | C22 | 1.492158 |
| C22 | C25 | 1.389984 |
| C22 | C24 | 1.401469 |
| C24 | C26 | 1.386298 |
| C24 | C27 | 1.502888 |
| C25 | H46 | 1.080930 |
| C25 | C29 | 1.386774 |
| C26 | H47 | 1.080996 |
| C26 | C30 | 1.387589 |
| C28 | H49 | 1.090898 |
| C28 | H48 | 1.088833 |
| C28 | C31 | 1.518673 |
| C29 | C30 | 1.382714 |
| C29 | H50 | 1.081596 |
| C30 | H51 | 1.081545 |
| C31 | H53 | 1.098576 |
| C31 | H52 | 1.098772 |
| C32 | H54 | 1.096554 |
| C32 | H56 | 1.089916 |
| C32 | H55 | 1.096579 |
Solvation input
| CPCM Dielectric | -0.03323667Eh |
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 | -1584.35781294 | Eh |
| Nuclear Repulsion | 3379.04597713 | Eh |
| Electronic Energy | -4963.40379006 | Eh |
| One Electron Energy | -8888.33223864 | Eh |
| Two Electron Energy | 3924.92844857 | Eh |
| Potential Energy | -3162.25459333 | Eh |
| Kinetic Energy | 1577.89678039 | Eh |
| Virial Ratio | 2.00409471 | |
| Dispersion correction | -0.031756179 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.04238 | -52.63673 | 1.40565 |
| y | -0.67464 | 2.66574 | 1.99110 |
| z | -9.28541 | 10.26868 | 0.98327 |
| μ [Debye] | 6.68022 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35781294 | Eh |
| Final Single Point Energy | -1584.38956912 | |
| CPCM Dielectric | -0.03323667 | Eh |
| Nuclear Repulsion | 3379.04597713 | Eh |
| Dispersion correction | -0.031756179 | Eh |
Report data
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