GENERAL INFO
| Title: | Cyflumetofen_CONF807_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347598 |
| 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 | 1.335156 |
| F2 | C27 | 1.337643 |
| F3 | C27 | 1.336190 |
| O4 | C21 | 1.310883 |
| O4 | C28 | 1.431471 |
| O5 | C20 | 1.193225 |
| O6 | C21 | 1.200355 |
| O7 | C32 | 1.398369 |
| O7 | C31 | 1.392736 |
| N8 | C23 | 1.148074 |
| C9 | C12 | 1.528636 |
| C9 | C11 | 1.534494 |
| C9 | C10 | 1.523001 |
| C9 | C13 | 1.534219 |
| C10 | C17 | 1.388576 |
| C10 | C16 | 1.395746 |
| C11 | H33 | 1.090685 |
| C11 | H35 | 1.091922 |
| C11 | H34 | 1.090966 |
| C12 | H38 | 1.090874 |
| C12 | H37 | 1.091288 |
| C12 | H36 | 1.091364 |
| C13 | H40 | 1.090986 |
| C13 | H39 | 1.090564 |
| C13 | H41 | 1.091919 |
| C14 | C20 | 1.567268 |
| C14 | C21 | 1.537932 |
| C14 | C23 | 1.459648 |
| C14 | C15 | 1.524460 |
| C15 | C19 | 1.385257 |
| C15 | C18 | 1.393805 |
| C16 | C18 | 1.380830 |
| C16 | H42 | 1.082811 |
| C17 | H43 | 1.080868 |
| C17 | C19 | 1.387977 |
| C18 | H44 | 1.081765 |
| C19 | H45 | 1.081873 |
| C20 | C22 | 1.500125 |
| C22 | C24 | 1.391017 |
| C22 | C25 | 1.392769 |
| C24 | C26 | 1.390535 |
| C24 | C27 | 1.499988 |
| C25 | C29 | 1.383273 |
| C25 | H46 | 1.080773 |
| C26 | C30 | 1.382388 |
| C26 | H47 | 1.082243 |
| C28 | C31 | 1.510970 |
| C28 | H49 | 1.091113 |
| C28 | H48 | 1.088730 |
| C29 | C30 | 1.386394 |
| C29 | H50 | 1.081745 |
| C30 | H51 | 1.081573 |
| C31 | H53 | 1.102389 |
| C31 | H52 | 1.099650 |
| C32 | H54 | 1.097119 |
| C32 | H56 | 1.088597 |
| C32 | H55 | 1.097840 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33013969 | Eh |
| Nuclear Repulsion | 3481.79410520 | Eh |
| Electronic Energy | -5066.12424489 | Eh |
| One Electron Energy | -9093.32251363 | Eh |
| Two Electron Energy | 4027.19826874 | Eh |
| Potential Energy | -3162.31077491 | Eh |
| Kinetic Energy | 1577.98063522 | Eh |
| Virial Ratio | 2.00402382 | |
| Dispersion correction | -0.034026206 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.09376 | -27.18225 | 0.91151 |
| y | -7.80358 | 8.98281 | 1.17923 |
| z | -29.08941 | 26.85624 | -2.23317 |
| μ [Debye] | 6.82437 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33013969 | Eh |
| Final Single Point Energy | -1584.36416589 | |
| Nuclear Repulsion | 3481.7941052 | Eh |
| Dispersion correction | -0.034026206 | Eh |
Report data
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