GENERAL INFO
| Title: | Cyflumetofen_CONF509_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347654 |
| 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 | 1.332037 |
| F2 | C27 | 1.336131 |
| F3 | C27 | 1.337486 |
| O4 | C21 | 1.317731 |
| O4 | C28 | 1.429412 |
| O5 | C20 | 1.196680 |
| O6 | C21 | 1.190755 |
| O7 | C32 | 1.401565 |
| O7 | C31 | 1.397770 |
| N8 | C23 | 1.149223 |
| C9 | C13 | 1.534526 |
| C9 | C11 | 1.534239 |
| C9 | C10 | 1.523836 |
| C9 | C12 | 1.528579 |
| C10 | C16 | 1.389171 |
| C10 | C17 | 1.396311 |
| C11 | H35 | 1.090362 |
| C11 | H34 | 1.091700 |
| C11 | H33 | 1.090989 |
| C12 | H36 | 1.091280 |
| C12 | H38 | 1.090828 |
| C12 | H37 | 1.091376 |
| C13 | H41 | 1.090253 |
| C13 | H40 | 1.091734 |
| C13 | H39 | 1.090678 |
| C14 | C21 | 1.546885 |
| C14 | C15 | 1.522532 |
| C14 | C23 | 1.459395 |
| C14 | C20 | 1.556141 |
| C15 | C18 | 1.385689 |
| C15 | C19 | 1.392796 |
| C16 | H42 | 1.080885 |
| C16 | C18 | 1.388843 |
| C17 | H43 | 1.082688 |
| C17 | C19 | 1.381087 |
| C18 | H44 | 1.082316 |
| C19 | H45 | 1.081208 |
| C20 | C22 | 1.495405 |
| C22 | C24 | 1.399296 |
| C22 | C25 | 1.390051 |
| C24 | C26 | 1.386641 |
| C24 | C27 | 1.506648 |
| C25 | C29 | 1.385419 |
| C25 | H46 | 1.081225 |
| C26 | C30 | 1.386504 |
| C26 | H47 | 1.080325 |
| C28 | C31 | 1.523337 |
| C28 | H48 | 1.092241 |
| C28 | H49 | 1.092307 |
| C29 | C30 | 1.382331 |
| C29 | H50 | 1.081459 |
| C30 | H51 | 1.081402 |
| C31 | H53 | 1.098530 |
| C31 | H52 | 1.092052 |
| C32 | H54 | 1.097278 |
| C32 | H56 | 1.089037 |
| C32 | H55 | 1.096462 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33267224 | Eh |
| Nuclear Repulsion | 3366.64602770 | Eh |
| Electronic Energy | -4950.97869994 | Eh |
| One Electron Energy | -8862.67621634 | Eh |
| Two Electron Energy | 3911.69751640 | Eh |
| Potential Energy | -3162.29310189 | Eh |
| Kinetic Energy | 1577.96042965 | Eh |
| Virial Ratio | 2.00403828 | |
| Dispersion correction | -0.031486296 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.32986 | -51.21777 | 1.11209 |
| y | -5.15796 | 6.26551 | 1.10756 |
| z | -4.66533 | 5.53476 | 0.86943 |
| μ [Debye] | 4.56062 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33267224 | Eh |
| Final Single Point Energy | -1584.36415854 | |
| Nuclear Repulsion | 3366.6460277 | Eh |
| Dispersion correction | -0.031486296 | Eh |
Report data
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