GENERAL INFO
| Title: | Cyflumetofen_CONF607_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347399 |
| 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 | 1.337938 |
| F2 | C27 | 1.331605 |
| F3 | C27 | 1.343100 |
| O4 | C21 | 1.307773 |
| O4 | C28 | 1.439493 |
| O5 | C20 | 1.199294 |
| O6 | C21 | 1.198179 |
| O7 | C31 | 1.406077 |
| O7 | C32 | 1.409153 |
| N8 | C23 | 1.150169 |
| C9 | C11 | 1.533395 |
| C9 | C10 | 1.523113 |
| C9 | C13 | 1.533740 |
| C9 | C12 | 1.527285 |
| C10 | C16 | 1.398781 |
| C10 | C17 | 1.390278 |
| C11 | H34 | 1.090634 |
| C11 | H33 | 1.091858 |
| C11 | H35 | 1.091558 |
| C12 | H38 | 1.091423 |
| C12 | H37 | 1.091079 |
| C12 | H36 | 1.091587 |
| C13 | H41 | 1.091409 |
| C13 | H39 | 1.091771 |
| C13 | H40 | 1.090823 |
| C14 | C15 | 1.522144 |
| C14 | C21 | 1.548956 |
| C14 | C23 | 1.459648 |
| C14 | C20 | 1.550147 |
| C15 | C18 | 1.393705 |
| C15 | C19 | 1.384668 |
| C16 | C18 | 1.380687 |
| C16 | H42 | 1.082667 |
| C17 | H43 | 1.081108 |
| C17 | C19 | 1.390554 |
| C18 | H44 | 1.082907 |
| C19 | H45 | 1.082381 |
| C20 | C22 | 1.498257 |
| C22 | C25 | 1.389585 |
| C22 | C24 | 1.399634 |
| C24 | C26 | 1.386205 |
| C24 | C27 | 1.499362 |
| C25 | H46 | 1.081190 |
| C25 | C29 | 1.387784 |
| C26 | H47 | 1.080808 |
| C26 | C30 | 1.387391 |
| C28 | H49 | 1.087985 |
| C28 | C31 | 1.505499 |
| C28 | H48 | 1.089361 |
| C29 | C30 | 1.383088 |
| C29 | H50 | 1.081406 |
| C30 | H51 | 1.081175 |
| C31 | H53 | 1.097514 |
| C31 | H52 | 1.097708 |
| C32 | H56 | 1.095514 |
| C32 | H55 | 1.089271 |
| C32 | H54 | 1.095604 |
Solvation input
| CPCM Dielectric | -0.04398855Eh |
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 | -1584.34468898 | Eh |
| Nuclear Repulsion | 3437.00245724 | Eh |
| Electronic Energy | -5021.34714621 | Eh |
| One Electron Energy | -9005.81842529 | Eh |
| Two Electron Energy | 3984.47127908 | Eh |
| Potential Energy | -3162.25494087 | Eh |
| Kinetic Energy | 1577.91025189 | Eh |
| Virial Ratio | 2.00407782 | |
| Dispersion correction | -0.033060118 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.04270 | -51.52945 | 0.51325 |
| y | -15.24794 | 15.96576 | 0.71782 |
| z | 2.25275 | -0.69423 | 1.55852 |
| μ [Debye] | 4.55236 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34468898 | Eh |
| Final Single Point Energy | -1584.37774909 | |
| CPCM Dielectric | -0.04398855 | Eh |
| Nuclear Repulsion | 3437.00245724 | Eh |
| Dispersion correction | -0.033060118 | Eh |
Report data
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