GENERAL INFO
| Title: | Cyflumetofen_CONF634_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347397 |
| 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 | 1.337445 |
| F2 | C27 | 1.333190 |
| F3 | C27 | 1.340960 |
| O4 | C21 | 1.309546 |
| O4 | C28 | 1.438154 |
| O5 | C20 | 1.200096 |
| O6 | C21 | 1.197159 |
| O7 | C31 | 1.406357 |
| O7 | C32 | 1.409403 |
| N8 | C23 | 1.150235 |
| C9 | C12 | 1.533341 |
| C9 | C10 | 1.523311 |
| C9 | C11 | 1.533471 |
| C9 | C13 | 1.527375 |
| C10 | C16 | 1.398180 |
| C10 | C17 | 1.390457 |
| C11 | H34 | 1.091882 |
| C11 | H35 | 1.091612 |
| C11 | H33 | 1.090664 |
| C12 | H38 | 1.090836 |
| C12 | H36 | 1.091906 |
| C12 | H37 | 1.091406 |
| C13 | H40 | 1.091497 |
| C13 | H39 | 1.091069 |
| C13 | H41 | 1.091487 |
| C14 | C21 | 1.549419 |
| C14 | C15 | 1.522123 |
| C14 | C23 | 1.459436 |
| C14 | C20 | 1.551435 |
| C15 | C19 | 1.385282 |
| C15 | C18 | 1.393608 |
| C16 | C18 | 1.381641 |
| C16 | H42 | 1.082776 |
| C17 | H43 | 1.081002 |
| C17 | C19 | 1.389951 |
| C18 | H44 | 1.082558 |
| C19 | H45 | 1.082355 |
| C20 | C22 | 1.495794 |
| C22 | C24 | 1.400449 |
| C22 | C25 | 1.389786 |
| C24 | C26 | 1.386252 |
| C24 | C27 | 1.500508 |
| C25 | C29 | 1.387501 |
| C25 | H46 | 1.081024 |
| C26 | C30 | 1.387256 |
| C26 | H47 | 1.080775 |
| C28 | H49 | 1.088275 |
| C28 | H48 | 1.089405 |
| C28 | C31 | 1.506024 |
| C29 | C30 | 1.382839 |
| C29 | H50 | 1.081211 |
| C30 | H51 | 1.081119 |
| C31 | H52 | 1.097931 |
| C31 | H53 | 1.097702 |
| C32 | H56 | 1.095422 |
| C32 | H55 | 1.089135 |
| C32 | H54 | 1.095405 |
Solvation input
| CPCM Dielectric | -0.04357460Eh |
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 | -1584.34533489 | Eh |
| Nuclear Repulsion | 3427.04705328 | Eh |
| Electronic Energy | -5011.39238817 | Eh |
| One Electron Energy | -8985.93881082 | Eh |
| Two Electron Energy | 3974.54642265 | Eh |
| Potential Energy | -3162.25701095 | Eh |
| Kinetic Energy | 1577.91167606 | Eh |
| Virial Ratio | 2.00407733 | |
| Dispersion correction | -0.032740449 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.52221 | -52.10475 | 0.41746 |
| y | -18.90761 | 19.12938 | 0.22178 |
| z | 2.14957 | -0.45135 | 1.69822 |
| μ [Debye] | 4.48064 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34533489 | Eh |
| Final Single Point Energy | -1584.37807534 | |
| CPCM Dielectric | -0.0435746 | Eh |
| Nuclear Repulsion | 3427.04705328 | Eh |
| Dispersion correction | -0.032740449 | Eh |
Report data
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