GENERAL INFO
| Title: | Cyflumetofen_CONF179_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347441 |
| 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 | 1.335106 |
| F2 | C27 | 1.339267 |
| F3 | C27 | 1.337178 |
| O4 | C28 | 1.440117 |
| O4 | C21 | 1.310419 |
| O5 | C20 | 1.201419 |
| O6 | C21 | 1.197242 |
| O7 | C32 | 1.412039 |
| O7 | C31 | 1.407530 |
| N8 | C23 | 1.150177 |
| C9 | C13 | 1.533728 |
| C9 | C10 | 1.522914 |
| C9 | C11 | 1.533262 |
| C9 | C12 | 1.527110 |
| C10 | C16 | 1.397505 |
| C10 | C17 | 1.390411 |
| C11 | H35 | 1.090639 |
| C11 | H34 | 1.091804 |
| C11 | H33 | 1.091456 |
| C12 | H36 | 1.091412 |
| C12 | H38 | 1.091080 |
| C12 | H37 | 1.091515 |
| C13 | H39 | 1.090853 |
| C13 | H41 | 1.091865 |
| C13 | H40 | 1.091605 |
| C14 | C15 | 1.523039 |
| C14 | C21 | 1.548819 |
| C14 | C23 | 1.459170 |
| C14 | C20 | 1.555672 |
| C15 | C19 | 1.386250 |
| C15 | C18 | 1.393641 |
| C16 | H42 | 1.082666 |
| C16 | C18 | 1.381926 |
| C17 | H43 | 1.081060 |
| C17 | C19 | 1.389784 |
| C18 | H44 | 1.081492 |
| C19 | H45 | 1.082344 |
| C20 | C22 | 1.488703 |
| C22 | C25 | 1.390599 |
| C22 | C24 | 1.402530 |
| C24 | C26 | 1.386620 |
| C24 | C27 | 1.504093 |
| C25 | C29 | 1.386104 |
| C25 | H46 | 1.081398 |
| C26 | H47 | 1.080665 |
| C26 | C30 | 1.387680 |
| C28 | H48 | 1.089894 |
| C28 | C31 | 1.512299 |
| C28 | H49 | 1.088805 |
| C29 | H50 | 1.081079 |
| C29 | C30 | 1.382696 |
| C30 | H51 | 1.081207 |
| C31 | H53 | 1.097599 |
| C31 | H52 | 1.092266 |
| C32 | H56 | 1.094104 |
| C32 | H55 | 1.095476 |
| C32 | H54 | 1.089607 |
Solvation input
| CPCM Dielectric | -0.04428530Eh |
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 | -1584.34711421 | Eh |
| Nuclear Repulsion | 3392.44160923 | Eh |
| Electronic Energy | -4976.78872344 | Eh |
| One Electron Energy | -8916.40411452 | Eh |
| Two Electron Energy | 3939.61539108 | Eh |
| Potential Energy | -3162.23761065 | Eh |
| Kinetic Energy | 1577.89049644 | Eh |
| Virial Ratio | 2.00409193 | |
| Dispersion correction | -0.031850912 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.86112 | -56.92409 | 0.93702 |
| y | -20.45973 | 20.87219 | 0.41246 |
| z | -5.16428 | 6.18298 | 1.01870 |
| μ [Debye] | 3.67101 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34711421 | Eh |
| Final Single Point Energy | -1584.37896512 | |
| CPCM Dielectric | -0.0442853 | Eh |
| Nuclear Repulsion | 3392.44160923 | Eh |
| Dispersion correction | -0.031850912 | Eh |
Report data
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