GENERAL INFO
| Title: | Cyflumetofen_CONF408_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347422 |
| 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 | 1.337656 |
| F2 | C27 | 1.334862 |
| F3 | C27 | 1.339460 |
| O4 | C21 | 1.311880 |
| O4 | C28 | 1.440590 |
| O5 | C20 | 1.201133 |
| O6 | C21 | 1.196236 |
| O7 | C32 | 1.409173 |
| O7 | C31 | 1.405921 |
| N8 | C23 | 1.150263 |
| C9 | C11 | 1.533695 |
| C9 | C10 | 1.522726 |
| C9 | C12 | 1.527233 |
| C9 | C13 | 1.533816 |
| C10 | C16 | 1.390409 |
| C10 | C17 | 1.397645 |
| C11 | H35 | 1.091881 |
| C11 | H33 | 1.090575 |
| C11 | H34 | 1.091613 |
| C12 | H37 | 1.091376 |
| C12 | H38 | 1.091691 |
| C12 | H36 | 1.091183 |
| C13 | H39 | 1.091570 |
| C13 | H40 | 1.092081 |
| C13 | H41 | 1.090979 |
| C14 | C21 | 1.550289 |
| C14 | C15 | 1.522455 |
| C14 | C20 | 1.557361 |
| C14 | C23 | 1.457763 |
| C15 | C19 | 1.393966 |
| C15 | C18 | 1.385853 |
| C16 | H42 | 1.081008 |
| C16 | C18 | 1.390348 |
| C17 | C19 | 1.381268 |
| C17 | H43 | 1.082809 |
| C18 | H44 | 1.082662 |
| C19 | H45 | 1.081721 |
| C20 | C22 | 1.490227 |
| C22 | C24 | 1.402965 |
| C22 | C25 | 1.390401 |
| C24 | C26 | 1.386486 |
| C24 | C27 | 1.503863 |
| C25 | C29 | 1.386405 |
| C25 | H46 | 1.081116 |
| C26 | C30 | 1.387892 |
| C26 | H47 | 1.080586 |
| C28 | H48 | 1.088213 |
| C28 | H49 | 1.090195 |
| C28 | C31 | 1.506658 |
| C29 | C30 | 1.382460 |
| C29 | H50 | 1.081193 |
| C30 | H51 | 1.081222 |
| C31 | H53 | 1.097828 |
| C31 | H52 | 1.098185 |
| C32 | H56 | 1.095625 |
| C32 | H54 | 1.096088 |
| C32 | H55 | 1.089642 |
Solvation input
| CPCM Dielectric | -0.04565995Eh |
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 | -1584.34704742 | Eh |
| Nuclear Repulsion | 3438.10277299 | Eh |
| Electronic Energy | -5022.44982041 | Eh |
| One Electron Energy | -9008.02678780 | Eh |
| Two Electron Energy | 3985.57696739 | Eh |
| Potential Energy | -3162.23810849 | Eh |
| Kinetic Energy | 1577.89106108 | Eh |
| Virial Ratio | 2.00409153 | |
| Dispersion correction | -0.032794236 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.92436 | -54.58913 | 0.33523 |
| y | 1.63860 | -0.16827 | 1.47033 |
| z | -7.36644 | 8.48702 | 1.12058 |
| μ [Debye] | 4.77558 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34704742 | Eh |
| Final Single Point Energy | -1584.37984165 | |
| CPCM Dielectric | -0.04565995 | Eh |
| Nuclear Repulsion | 3438.10277299 | Eh |
| Dispersion correction | -0.032794236 | Eh |
Report data
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