GENERAL INFO
| Title: | Cyflumetofen_CONF181_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347439 |
| 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 | 1.337431 |
| F2 | C27 | 1.335837 |
| F3 | C27 | 1.338828 |
| O4 | C21 | 1.309906 |
| O4 | C28 | 1.442221 |
| O5 | C20 | 1.199675 |
| O6 | C21 | 1.200374 |
| O7 | C32 | 1.409664 |
| O7 | C31 | 1.406337 |
| N8 | C23 | 1.150415 |
| C9 | C12 | 1.527230 |
| C9 | C13 | 1.533524 |
| C9 | C10 | 1.522686 |
| C9 | C11 | 1.534161 |
| C10 | C16 | 1.392750 |
| C10 | C17 | 1.394580 |
| C11 | H34 | 1.092002 |
| C11 | H35 | 1.090756 |
| C11 | H33 | 1.092004 |
| C12 | H37 | 1.091075 |
| C12 | H36 | 1.091752 |
| C12 | H38 | 1.091538 |
| C13 | H39 | 1.091964 |
| C13 | H40 | 1.090868 |
| C13 | H41 | 1.091659 |
| C14 | C23 | 1.457991 |
| C14 | C21 | 1.532335 |
| C14 | C20 | 1.561935 |
| C14 | C15 | 1.531420 |
| C15 | C18 | 1.389291 |
| C15 | C19 | 1.389264 |
| C16 | C18 | 1.386184 |
| C16 | H42 | 1.080828 |
| C17 | H43 | 1.082914 |
| C17 | C19 | 1.385317 |
| C18 | H44 | 1.080612 |
| C19 | H45 | 1.081987 |
| C20 | C22 | 1.491305 |
| C22 | C24 | 1.402554 |
| C22 | C25 | 1.390939 |
| C24 | C26 | 1.387012 |
| C24 | C27 | 1.503657 |
| C25 | H46 | 1.081562 |
| C25 | C29 | 1.385972 |
| C26 | C30 | 1.387341 |
| C26 | H47 | 1.080856 |
| C28 | H48 | 1.089664 |
| C28 | H49 | 1.087643 |
| C28 | C31 | 1.506447 |
| C29 | H50 | 1.081124 |
| C29 | C30 | 1.381926 |
| C30 | H51 | 1.081165 |
| C31 | H53 | 1.098300 |
| C31 | H52 | 1.097936 |
| C32 | H55 | 1.089203 |
| C32 | H54 | 1.095748 |
| C32 | H56 | 1.095887 |
Solvation input
| CPCM Dielectric | -0.04701544Eh |
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 | -1584.34604385 | Eh |
| Nuclear Repulsion | 3457.93408874 | Eh |
| Electronic Energy | -5042.28013258 | Eh |
| One Electron Energy | -9047.75801072 | Eh |
| Two Electron Energy | 4005.47787814 | Eh |
| Potential Energy | -3162.23710125 | Eh |
| Kinetic Energy | 1577.89105740 | Eh |
| Virial Ratio | 2.00409089 | |
| Dispersion correction | -0.034695529 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 50.57327 | -50.84236 | -0.26909 |
| y | -25.58266 | 23.36449 | -2.21818 |
| z | -25.81351 | 23.70069 | -2.11283 |
| μ [Debye] | 7.81649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34604385 | Eh |
| Final Single Point Energy | -1584.38073937 | |
| CPCM Dielectric | -0.04701544 | Eh |
| Nuclear Repulsion | 3457.93408874 | Eh |
| Dispersion correction | -0.034695529 | Eh |
Report data
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