GENERAL INFO
| Title: | Cyflumetofen_CONF750_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347479 |
| 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 | 1.336955 |
| F2 | C27 | 1.336206 |
| F3 | C27 | 1.337915 |
| O4 | C21 | 1.311845 |
| O4 | C28 | 1.438697 |
| O5 | C20 | 1.200132 |
| O6 | C21 | 1.195489 |
| O7 | C32 | 1.405160 |
| O7 | C31 | 1.402685 |
| N8 | C23 | 1.148675 |
| C9 | C10 | 1.523967 |
| C9 | C11 | 1.533722 |
| C9 | C13 | 1.533669 |
| C9 | C12 | 1.527508 |
| C10 | C16 | 1.397587 |
| C10 | C17 | 1.390291 |
| C11 | H35 | 1.090811 |
| C11 | H34 | 1.092103 |
| C11 | H33 | 1.091737 |
| C12 | H36 | 1.091589 |
| C12 | H38 | 1.091348 |
| C12 | H37 | 1.091806 |
| C13 | H40 | 1.091794 |
| C13 | H39 | 1.091108 |
| C13 | H41 | 1.092241 |
| C14 | C21 | 1.548998 |
| C14 | C15 | 1.523273 |
| C14 | C23 | 1.459673 |
| C14 | C20 | 1.558359 |
| C15 | C19 | 1.386333 |
| C15 | C18 | 1.393650 |
| C16 | H42 | 1.082789 |
| C16 | C18 | 1.381977 |
| C17 | H43 | 1.081229 |
| C17 | C19 | 1.389943 |
| C18 | H44 | 1.081713 |
| C19 | H45 | 1.082688 |
| C20 | C22 | 1.489914 |
| C22 | C25 | 1.390854 |
| C22 | C24 | 1.403174 |
| C24 | C26 | 1.386730 |
| C24 | C27 | 1.504627 |
| C25 | C29 | 1.385648 |
| C25 | H46 | 1.081248 |
| C26 | H47 | 1.080783 |
| C26 | C30 | 1.387329 |
| C28 | C31 | 1.506092 |
| C28 | H48 | 1.090258 |
| C28 | H49 | 1.089000 |
| C29 | C30 | 1.382247 |
| C29 | H50 | 1.081380 |
| C30 | H51 | 1.081524 |
| C31 | H53 | 1.098728 |
| C31 | H52 | 1.099619 |
| C32 | H54 | 1.089998 |
| C32 | H56 | 1.096801 |
| C32 | H55 | 1.096914 |
Solvation input
| CPCM Dielectric | -0.03742625Eh |
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 | -1584.35950305 | Eh |
| Nuclear Repulsion | 3370.87037027 | Eh |
| Electronic Energy | -4955.22987332 | Eh |
| One Electron Energy | -8873.02184565 | Eh |
| Two Electron Energy | 3917.79197232 | Eh |
| Potential Energy | -3162.25173934 | Eh |
| Kinetic Energy | 1577.89223629 | Eh |
| Virial Ratio | 2.00409867 | |
| Dispersion correction | -0.030905286 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.81787 | -53.40748 | 1.41039 |
| y | -22.72680 | 22.56319 | -0.16361 |
| z | -1.44713 | 2.55493 | 1.10781 |
| μ [Debye] | 4.57750 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35950305 | Eh |
| Final Single Point Energy | -1584.39040834 | |
| CPCM Dielectric | -0.03742625 | Eh |
| Nuclear Repulsion | 3370.87037027 | Eh |
| Dispersion correction | -0.030905286 | Eh |
Report data
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