GENERAL INFO
| Title: | Cyflumetofen_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347508 |
| 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 | 1.333392 |
| F2 | C27 | 1.341190 |
| F3 | C27 | 1.337969 |
| O4 | C21 | 1.311479 |
| O4 | C28 | 1.441261 |
| O5 | C20 | 1.198820 |
| O6 | C21 | 1.196060 |
| O7 | C31 | 1.402640 |
| O7 | C32 | 1.408686 |
| N8 | C23 | 1.148793 |
| C9 | C13 | 1.534011 |
| C9 | C12 | 1.527529 |
| C9 | C10 | 1.523685 |
| C9 | C11 | 1.533317 |
| C10 | C17 | 1.395434 |
| C10 | C16 | 1.392539 |
| C11 | H35 | 1.091750 |
| C11 | H33 | 1.092180 |
| C11 | H34 | 1.090963 |
| C12 | H38 | 1.091721 |
| C12 | H36 | 1.091799 |
| C12 | H37 | 1.091419 |
| C13 | H39 | 1.092205 |
| C13 | H41 | 1.091866 |
| C13 | H40 | 1.091116 |
| C14 | C15 | 1.522521 |
| C14 | C20 | 1.556114 |
| C14 | C21 | 1.547347 |
| C14 | C23 | 1.459054 |
| C15 | C19 | 1.389952 |
| C15 | C18 | 1.389393 |
| C16 | H42 | 1.081033 |
| C16 | C18 | 1.386986 |
| C17 | C19 | 1.384421 |
| C17 | H43 | 1.082915 |
| C18 | H44 | 1.082297 |
| C19 | H45 | 1.082485 |
| C20 | C22 | 1.496690 |
| C22 | C25 | 1.390540 |
| C22 | C24 | 1.400223 |
| C24 | C26 | 1.386619 |
| C24 | C27 | 1.501236 |
| C25 | H46 | 1.080614 |
| C25 | C29 | 1.386819 |
| C26 | H47 | 1.081065 |
| C26 | C30 | 1.386907 |
| C28 | H49 | 1.089558 |
| C28 | H48 | 1.090614 |
| C28 | C31 | 1.515818 |
| C29 | C30 | 1.382770 |
| C29 | H50 | 1.081683 |
| C30 | H51 | 1.081518 |
| C31 | H52 | 1.092817 |
| C31 | H53 | 1.099134 |
| C32 | H56 | 1.095870 |
| C32 | H54 | 1.094415 |
| C32 | H55 | 1.090724 |
Solvation input
| CPCM Dielectric | -0.03397429Eh |
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 | -1584.35688081 | Eh |
| Nuclear Repulsion | 3412.41039063 | Eh |
| Electronic Energy | -4996.76727144 | Eh |
| One Electron Energy | -8954.92092279 | Eh |
| Two Electron Energy | 3958.15365136 | Eh |
| Potential Energy | -3162.24819125 | Eh |
| Kinetic Energy | 1577.89131044 | Eh |
| Virial Ratio | 2.00409760 | |
| Dispersion correction | -0.033243111 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.68796 | -52.72438 | 1.96358 |
| y | -16.26650 | 16.90486 | 0.63836 |
| z | 4.14750 | -2.17527 | 1.97223 |
| μ [Debye] | 7.25764 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35688081 | Eh |
| Final Single Point Energy | -1584.39012392 | |
| CPCM Dielectric | -0.03397429 | Eh |
| Nuclear Repulsion | 3412.41039063 | Eh |
| Dispersion correction | -0.033243111 | Eh |
Report data
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