GENERAL INFO
| Title: | Cyflumetofen_CONF425_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347667 |
| 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 | 1.333516 |
| F2 | C27 | 1.335725 |
| F3 | C27 | 1.339453 |
| O4 | C21 | 1.316825 |
| O4 | C28 | 1.428421 |
| O5 | C20 | 1.191419 |
| O6 | C21 | 1.195463 |
| O7 | C32 | 1.400087 |
| O7 | C31 | 1.394829 |
| N8 | C23 | 1.148975 |
| C9 | C10 | 1.523528 |
| C9 | C13 | 1.528186 |
| C9 | C12 | 1.534301 |
| C9 | C11 | 1.534533 |
| C10 | C16 | 1.388864 |
| C10 | C17 | 1.395650 |
| C11 | H35 | 1.091264 |
| C11 | H34 | 1.091772 |
| C11 | H33 | 1.090780 |
| C12 | H37 | 1.090117 |
| C12 | H38 | 1.091825 |
| C12 | H36 | 1.090646 |
| C13 | H41 | 1.091185 |
| C13 | H39 | 1.090884 |
| C13 | H40 | 1.091298 |
| C14 | C21 | 1.543741 |
| C14 | C23 | 1.460064 |
| C14 | C20 | 1.561302 |
| C14 | C15 | 1.521893 |
| C15 | C18 | 1.383987 |
| C15 | C19 | 1.392030 |
| C16 | H42 | 1.080744 |
| C16 | C18 | 1.388414 |
| C17 | H43 | 1.083051 |
| C17 | C19 | 1.380978 |
| C18 | H44 | 1.082054 |
| C19 | H45 | 1.080759 |
| C20 | C22 | 1.502469 |
| C22 | C25 | 1.391528 |
| C22 | C24 | 1.392444 |
| C24 | C26 | 1.389673 |
| C24 | C27 | 1.501148 |
| C25 | C29 | 1.384035 |
| C25 | H46 | 1.080913 |
| C26 | C30 | 1.383032 |
| C26 | H47 | 1.081838 |
| C28 | C31 | 1.509428 |
| C28 | H48 | 1.090517 |
| C28 | H49 | 1.090129 |
| C29 | C30 | 1.385289 |
| C29 | H50 | 1.081697 |
| C30 | H51 | 1.081339 |
| C31 | H53 | 1.101244 |
| C31 | H52 | 1.099872 |
| C32 | H55 | 1.096757 |
| C32 | H54 | 1.088872 |
| C32 | H56 | 1.097470 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33220771 | Eh |
| Nuclear Repulsion | 3448.90437143 | Eh |
| Electronic Energy | -5033.23657913 | Eh |
| One Electron Energy | -9027.94871437 | Eh |
| Two Electron Energy | 3994.71213524 | Eh |
| Potential Energy | -3162.30899769 | Eh |
| Kinetic Energy | 1577.97678998 | Eh |
| Virial Ratio | 2.00402757 | |
| Dispersion correction | -0.034212422 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.06302 | -45.70051 | 0.36251 |
| y | -19.82013 | 18.56420 | -1.25594 |
| z | -35.58784 | 34.62880 | -0.95904 |
| μ [Debye] | 4.12097 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33220771 | Eh |
| Final Single Point Energy | -1584.36642013 | |
| Nuclear Repulsion | 3448.90437143 | Eh |
| Dispersion correction | -0.034212422 | Eh |
Report data
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