GENERAL INFO
| Title: | Cyflumetofen_CONF616_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347630 |
| 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 | 1.339369 |
| F2 | C27 | 1.330126 |
| F3 | C27 | 1.336868 |
| O4 | C21 | 1.314364 |
| O4 | C28 | 1.431453 |
| O5 | C20 | 1.196204 |
| O6 | C21 | 1.194048 |
| O7 | C31 | 1.393921 |
| O7 | C32 | 1.398645 |
| N8 | C23 | 1.149619 |
| C9 | C11 | 1.534402 |
| C9 | C13 | 1.528537 |
| C9 | C10 | 1.523786 |
| C9 | C12 | 1.534143 |
| C10 | C17 | 1.393565 |
| C10 | C16 | 1.391063 |
| C11 | H35 | 1.091866 |
| C11 | H33 | 1.091022 |
| C11 | H34 | 1.090384 |
| C12 | H36 | 1.091814 |
| C12 | H38 | 1.090365 |
| C12 | H37 | 1.090705 |
| C13 | H40 | 1.090814 |
| C13 | H39 | 1.091281 |
| C13 | H41 | 1.091296 |
| C14 | C21 | 1.545368 |
| C14 | C15 | 1.517590 |
| C14 | C23 | 1.461431 |
| C14 | C20 | 1.570697 |
| C15 | C19 | 1.388662 |
| C15 | C18 | 1.387708 |
| C16 | H42 | 1.080748 |
| C16 | C18 | 1.385493 |
| C17 | H43 | 1.082836 |
| C17 | C19 | 1.383784 |
| C18 | H44 | 1.080928 |
| C19 | H45 | 1.082625 |
| C20 | C22 | 1.493943 |
| C22 | C25 | 1.391344 |
| C22 | C24 | 1.403991 |
| C24 | C27 | 1.510738 |
| C24 | C26 | 1.387709 |
| C25 | C29 | 1.383788 |
| C25 | H46 | 1.079872 |
| C26 | H47 | 1.079846 |
| C26 | C30 | 1.385929 |
| C28 | H48 | 1.089036 |
| C28 | C31 | 1.511019 |
| C28 | H49 | 1.091205 |
| C29 | C30 | 1.381456 |
| C29 | H50 | 1.081193 |
| C30 | H51 | 1.081391 |
| C31 | H52 | 1.098362 |
| C31 | H53 | 1.102213 |
| C32 | H56 | 1.097996 |
| C32 | H54 | 1.089062 |
| C32 | H55 | 1.096488 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33286080 | Eh |
| Nuclear Repulsion | 3423.56972971 | Eh |
| Electronic Energy | -5007.90259051 | Eh |
| One Electron Energy | -8977.01033532 | Eh |
| Two Electron Energy | 3969.10774482 | Eh |
| Potential Energy | -3162.29912103 | Eh |
| Kinetic Energy | 1577.96626023 | Eh |
| Virial Ratio | 2.00403469 | |
| Dispersion correction | -0.031981136 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.66768 | -39.54883 | 1.11885 |
| y | -8.81095 | 9.79415 | 0.98319 |
| z | 1.08797 | -0.59055 | 0.49742 |
| μ [Debye] | 3.99144 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3328608 | Eh |
| Final Single Point Energy | -1584.36484193 | |
| Nuclear Repulsion | 3423.56972971 | Eh |
| Dispersion correction | -0.031981136 | Eh |
Report data
This HTML file
