GENERAL INFO
| Title: | Cyflumetofen_CONF684_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347392 |
| 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 | 1.342394 |
| F2 | C27 | 1.337000 |
| F3 | C27 | 1.334676 |
| O4 | C21 | 1.308469 |
| O4 | C28 | 1.441743 |
| O5 | C20 | 1.200415 |
| O6 | C21 | 1.199270 |
| O7 | C31 | 1.406106 |
| O7 | C32 | 1.408282 |
| N8 | C23 | 1.149349 |
| C9 | C13 | 1.533806 |
| C9 | C12 | 1.533117 |
| C9 | C11 | 1.526802 |
| C9 | C10 | 1.522498 |
| C10 | C16 | 1.396933 |
| C10 | C17 | 1.389740 |
| C11 | H35 | 1.091035 |
| C11 | H34 | 1.091345 |
| C11 | H33 | 1.091491 |
| C12 | H38 | 1.091742 |
| C12 | H36 | 1.090689 |
| C12 | H37 | 1.091309 |
| C13 | H39 | 1.091477 |
| C13 | H41 | 1.091675 |
| C13 | H40 | 1.090728 |
| C14 | C23 | 1.459026 |
| C14 | C15 | 1.524023 |
| C14 | C20 | 1.569747 |
| C14 | C21 | 1.544272 |
| C15 | C18 | 1.395372 |
| C15 | C19 | 1.386806 |
| C16 | H42 | 1.082800 |
| C16 | C18 | 1.382004 |
| C17 | C19 | 1.389164 |
| C17 | H43 | 1.080917 |
| C18 | H44 | 1.080565 |
| C19 | H45 | 1.082128 |
| C20 | C22 | 1.493852 |
| C22 | C24 | 1.393991 |
| C22 | C25 | 1.392768 |
| C24 | C26 | 1.389187 |
| C24 | C27 | 1.496391 |
| C25 | C29 | 1.384591 |
| C25 | H46 | 1.081049 |
| C26 | H47 | 1.082506 |
| C26 | C30 | 1.384437 |
| C28 | C31 | 1.505940 |
| C28 | H49 | 1.087720 |
| C28 | H48 | 1.089114 |
| C29 | C30 | 1.386062 |
| C29 | H50 | 1.081430 |
| C30 | H51 | 1.081339 |
| C31 | H52 | 1.097784 |
| C31 | H53 | 1.097357 |
| C32 | H54 | 1.088713 |
| C32 | H56 | 1.095098 |
| C32 | H55 | 1.095397 |
Solvation input
| CPCM Dielectric | -0.04593379Eh |
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 | -1584.34312785 | Eh |
| Nuclear Repulsion | 3533.83486527 | Eh |
| Electronic Energy | -5118.17799312 | Eh |
| One Electron Energy | -9198.11137486 | Eh |
| Two Electron Energy | 4079.93338174 | Eh |
| Potential Energy | -3162.25936631 | Eh |
| Kinetic Energy | 1577.91623846 | Eh |
| Virial Ratio | 2.00407302 | |
| Dispersion correction | -0.035793669 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.01467 | -22.63254 | 0.38213 |
| y | -6.53415 | 7.84420 | 1.31005 |
| z | -30.80001 | 26.14593 | -4.65409 |
| μ [Debye] | 12.32779 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34312785 | Eh |
| Final Single Point Energy | -1584.37892152 | |
| CPCM Dielectric | -0.04593379 | Eh |
| Nuclear Repulsion | 3533.83486527 | Eh |
| Dispersion correction | -0.035793669 | Eh |
Report data
This HTML file
