GENERAL INFO
| Title: | Cyflumetofen_CONF7_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347613 |
| 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 | 1.338587 |
| F2 | C27 | 1.336123 |
| F3 | C27 | 1.331092 |
| O4 | C21 | 1.318755 |
| O4 | C28 | 1.428093 |
| O5 | C20 | 1.192858 |
| O6 | C21 | 1.196308 |
| O7 | C32 | 1.405352 |
| O7 | C31 | 1.394848 |
| N8 | C23 | 1.149431 |
| C9 | C10 | 1.523887 |
| C9 | C13 | 1.534045 |
| C9 | C12 | 1.528535 |
| C9 | C11 | 1.534051 |
| C10 | C16 | 1.391371 |
| C10 | C17 | 1.393095 |
| C11 | H34 | 1.090494 |
| C11 | H33 | 1.091889 |
| C11 | H35 | 1.090956 |
| C12 | H38 | 1.091417 |
| C12 | H36 | 1.090885 |
| C12 | H37 | 1.091276 |
| C13 | H41 | 1.090713 |
| C13 | H39 | 1.091816 |
| C13 | H40 | 1.090323 |
| C14 | C15 | 1.527923 |
| C14 | C23 | 1.459504 |
| C14 | C21 | 1.530420 |
| C14 | C20 | 1.569701 |
| C15 | C19 | 1.387336 |
| C15 | C18 | 1.388220 |
| C16 | C18 | 1.384833 |
| C16 | H42 | 1.080677 |
| C17 | C19 | 1.384371 |
| C17 | H43 | 1.082708 |
| C18 | H44 | 1.080383 |
| C19 | H45 | 1.081884 |
| C20 | C22 | 1.495615 |
| C22 | C25 | 1.388806 |
| C22 | C24 | 1.401223 |
| C24 | C27 | 1.507135 |
| C24 | C26 | 1.386313 |
| C25 | C29 | 1.385692 |
| C25 | H46 | 1.080732 |
| C26 | H47 | 1.080322 |
| C26 | C30 | 1.387311 |
| C28 | H48 | 1.090391 |
| C28 | H49 | 1.090882 |
| C28 | C31 | 1.519512 |
| C29 | C30 | 1.380839 |
| C29 | H50 | 1.080917 |
| C30 | H51 | 1.081662 |
| C31 | H52 | 1.100740 |
| C31 | H53 | 1.092532 |
| C32 | H55 | 1.089082 |
| C32 | H56 | 1.093918 |
| C32 | H54 | 1.097731 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33192645 | Eh |
| Nuclear Repulsion | 3443.34687378 | Eh |
| Electronic Energy | -5027.67880022 | Eh |
| One Electron Energy | -9016.77524771 | Eh |
| Two Electron Energy | 3989.09644749 | Eh |
| Potential Energy | -3162.30836436 | Eh |
| Kinetic Energy | 1577.97643792 | Eh |
| Virial Ratio | 2.00402762 | |
| Dispersion correction | -0.034245601 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.16648 | -36.73319 | -0.56671 |
| y | -21.18855 | 20.24010 | -0.94846 |
| z | -17.77298 | 15.93561 | -1.83737 |
| μ [Debye] | 5.44956 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33192645 | Eh |
| Final Single Point Energy | -1584.36617205 | |
| Nuclear Repulsion | 3443.34687378 | Eh |
| Dispersion correction | -0.034245601 | Eh |
Report data
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