GENERAL INFO
| Title: | Cyflumetofen_CONF281_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347432 |
| 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 | 1.337507 |
| F2 | C27 | 1.335880 |
| F3 | C27 | 1.341438 |
| O4 | C21 | 1.308518 |
| O4 | C28 | 1.442484 |
| O5 | C20 | 1.199044 |
| O6 | C21 | 1.199730 |
| O7 | C31 | 1.406701 |
| O7 | C32 | 1.409819 |
| N8 | C23 | 1.150005 |
| C9 | C11 | 1.532899 |
| C9 | C12 | 1.534352 |
| C9 | C10 | 1.521398 |
| C9 | C13 | 1.526933 |
| C10 | C17 | 1.389539 |
| C10 | C16 | 1.397681 |
| C11 | H33 | 1.091876 |
| C11 | H35 | 1.090986 |
| C11 | H34 | 1.091565 |
| C12 | H38 | 1.090799 |
| C12 | H36 | 1.091789 |
| C12 | H37 | 1.091939 |
| C13 | H40 | 1.090945 |
| C13 | H39 | 1.091679 |
| C13 | H41 | 1.091341 |
| C14 | C20 | 1.562316 |
| C14 | C23 | 1.458425 |
| C14 | C21 | 1.547140 |
| C14 | C15 | 1.521142 |
| C15 | C18 | 1.394269 |
| C15 | C19 | 1.384481 |
| C16 | C18 | 1.380628 |
| C16 | H42 | 1.082656 |
| C17 | H43 | 1.080985 |
| C17 | C19 | 1.389315 |
| C18 | H44 | 1.082498 |
| C19 | H45 | 1.082383 |
| C20 | C22 | 1.495697 |
| C22 | C24 | 1.393747 |
| C22 | C25 | 1.392248 |
| C24 | C26 | 1.390094 |
| C24 | C27 | 1.497771 |
| C25 | H46 | 1.080784 |
| C25 | C29 | 1.384653 |
| C26 | H47 | 1.082614 |
| C26 | C30 | 1.384073 |
| C28 | H49 | 1.088269 |
| C28 | C31 | 1.505200 |
| C28 | H48 | 1.089469 |
| C29 | H50 | 1.081483 |
| C29 | C30 | 1.385671 |
| C30 | H51 | 1.081184 |
| C31 | H53 | 1.098003 |
| C31 | H52 | 1.097825 |
| C32 | H54 | 1.095952 |
| C32 | H56 | 1.089152 |
| C32 | H55 | 1.095648 |
Solvation input
| CPCM Dielectric | -0.04497986Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.34412053 | Eh |
| Nuclear Repulsion | 3574.72868913 | Eh |
| Electronic Energy | -5159.07280966 | Eh |
| One Electron Energy | -9280.16024644 | Eh |
| Two Electron Energy | 4121.08743678 | Eh |
| Potential Energy | -3162.25233452 | Eh |
| Kinetic Energy | 1577.90821400 | Eh |
| Virial Ratio | 2.00407876 | |
| Dispersion correction | -0.037148658 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.80985 | -31.00229 | 1.80756 |
| y | -8.29801 | 8.86637 | 0.56836 |
| z | -43.96909 | 39.50017 | -4.46892 |
| μ [Debye] | 12.33794 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34412053 | Eh |
| Final Single Point Energy | -1584.38126918 | |
| CPCM Dielectric | -0.04497986 | Eh |
| Nuclear Repulsion | 3574.72868913 | Eh |
| Dispersion correction | -0.037148658 | Eh |
Report data
This HTML file
