GENERAL INFO
| Title: | Cyflumetofen_CONF464_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347524 |
| 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 | 1.338535 |
| F2 | C27 | 1.336675 |
| F3 | C27 | 1.336323 |
| O4 | C28 | 1.434978 |
| O4 | C21 | 1.311017 |
| O5 | C20 | 1.199856 |
| O6 | C21 | 1.195129 |
| O7 | C32 | 1.408437 |
| O7 | C31 | 1.401679 |
| N8 | C23 | 1.148861 |
| C9 | C12 | 1.533791 |
| C9 | C10 | 1.523726 |
| C9 | C13 | 1.533813 |
| C9 | C11 | 1.527587 |
| C10 | C16 | 1.397531 |
| C10 | C17 | 1.390041 |
| C11 | H34 | 1.091635 |
| C11 | H35 | 1.091331 |
| C11 | H33 | 1.091839 |
| C12 | H37 | 1.091084 |
| C12 | H36 | 1.092244 |
| C12 | H38 | 1.091858 |
| C13 | H41 | 1.090885 |
| C13 | H39 | 1.092084 |
| C13 | H40 | 1.091853 |
| C14 | C15 | 1.522257 |
| C14 | C21 | 1.549149 |
| C14 | C23 | 1.460534 |
| C14 | C20 | 1.555708 |
| C15 | C19 | 1.386091 |
| C15 | C18 | 1.393364 |
| C16 | H42 | 1.082583 |
| C16 | C18 | 1.381856 |
| C17 | H43 | 1.081125 |
| C17 | C19 | 1.389632 |
| C18 | H44 | 1.081716 |
| C19 | H45 | 1.082429 |
| C20 | C22 | 1.490559 |
| C22 | C25 | 1.390309 |
| C22 | C24 | 1.402359 |
| C24 | C26 | 1.386873 |
| C24 | C27 | 1.505003 |
| C25 | C29 | 1.386007 |
| C25 | H46 | 1.081396 |
| C26 | H47 | 1.080827 |
| C26 | C30 | 1.387646 |
| C28 | C31 | 1.520172 |
| C28 | H48 | 1.091562 |
| C28 | H49 | 1.088547 |
| C29 | H50 | 1.081422 |
| C29 | C30 | 1.382465 |
| C30 | H51 | 1.081576 |
| C31 | H53 | 1.091244 |
| C31 | H52 | 1.099607 |
| C32 | H55 | 1.095269 |
| C32 | H54 | 1.089852 |
| C32 | H56 | 1.096436 |
Solvation input
| CPCM Dielectric | -0.03706655Eh |
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 | -1584.35672872 | Eh |
| Nuclear Repulsion | 3407.13835982 | Eh |
| Electronic Energy | -4991.49508853 | Eh |
| One Electron Energy | -8945.38162093 | Eh |
| Two Electron Energy | 3953.88653240 | Eh |
| Potential Energy | -3162.25565757 | Eh |
| Kinetic Energy | 1577.89892885 | Eh |
| Virial Ratio | 2.00409266 | |
| Dispersion correction | -0.032476648 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.80758 | -51.25036 | 0.55722 |
| y | -19.55841 | 20.04985 | 0.49145 |
| z | 2.71233 | -1.39221 | 1.32012 |
| μ [Debye] | 3.85041 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35672872 | Eh |
| Final Single Point Energy | -1584.38920536 | |
| CPCM Dielectric | -0.03706655 | Eh |
| Nuclear Repulsion | 3407.13835982 | Eh |
| Dispersion correction | -0.032476648 | Eh |
Report data
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