GENERAL INFO
| Title: | Cyflumetofen_CONF36_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347429 |
| 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 | 1.338880 |
| F2 | C27 | 1.332233 |
| F3 | C27 | 1.343604 |
| O4 | C21 | 1.311662 |
| O4 | C28 | 1.446190 |
| O5 | C20 | 1.200151 |
| O6 | C21 | 1.198105 |
| O7 | C32 | 1.411319 |
| O7 | C31 | 1.407155 |
| N8 | C23 | 1.149772 |
| C9 | C12 | 1.533481 |
| C9 | C10 | 1.523349 |
| C9 | C11 | 1.533804 |
| C9 | C13 | 1.526863 |
| C10 | C16 | 1.390353 |
| C10 | C17 | 1.398039 |
| C11 | H33 | 1.091490 |
| C11 | H34 | 1.090910 |
| C11 | H35 | 1.091909 |
| C12 | H36 | 1.090673 |
| C12 | H37 | 1.091857 |
| C12 | H38 | 1.091452 |
| C13 | H39 | 1.091065 |
| C13 | H41 | 1.091497 |
| C13 | H40 | 1.091439 |
| C14 | C15 | 1.523244 |
| C14 | C21 | 1.548044 |
| C14 | C23 | 1.458345 |
| C14 | C20 | 1.553313 |
| C15 | C18 | 1.385202 |
| C15 | C19 | 1.394179 |
| C16 | C18 | 1.390466 |
| C16 | H42 | 1.080979 |
| C17 | H43 | 1.082607 |
| C17 | C19 | 1.381369 |
| C18 | H44 | 1.082302 |
| C19 | H45 | 1.082096 |
| C20 | C22 | 1.497064 |
| C22 | C25 | 1.390291 |
| C22 | C24 | 1.401562 |
| C24 | C26 | 1.386415 |
| C24 | C27 | 1.501703 |
| C25 | H46 | 1.080295 |
| C25 | C29 | 1.387268 |
| C26 | H47 | 1.080738 |
| C26 | C30 | 1.387589 |
| C28 | H48 | 1.088752 |
| C28 | H49 | 1.090392 |
| C28 | C31 | 1.516963 |
| C29 | C30 | 1.382481 |
| C29 | H50 | 1.081319 |
| C30 | H51 | 1.081237 |
| C31 | H53 | 1.092084 |
| C31 | H52 | 1.097371 |
| C32 | H54 | 1.089938 |
| C32 | H55 | 1.091685 |
| C32 | H56 | 1.094604 |
Solvation input
| CPCM Dielectric | -0.04033190Eh |
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 | -1584.34540186 | Eh |
| Nuclear Repulsion | 3431.24566054 | Eh |
| Electronic Energy | -5015.59106240 | Eh |
| One Electron Energy | -8992.69067368 | Eh |
| Two Electron Energy | 3977.09961128 | Eh |
| Potential Energy | -3162.21492738 | Eh |
| Kinetic Energy | 1577.86952551 | Eh |
| Virial Ratio | 2.00410419 | |
| Dispersion correction | -0.034033915 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.54127 | -53.37516 | 2.16610 |
| y | 2.12854 | -0.67650 | 1.45204 |
| z | -5.30844 | 6.91612 | 1.60768 |
| μ [Debye] | 7.78682 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34540186 | Eh |
| Final Single Point Energy | -1584.37943578 | |
| CPCM Dielectric | -0.0403319 | Eh |
| Nuclear Repulsion | 3431.24566054 | Eh |
| Dispersion correction | -0.034033915 | Eh |
Report data
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