GENERAL INFO
| Title: | Cyflumetofen_CONF157_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347713 |
| 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 | 1.333958 |
| F2 | C27 | 1.338417 |
| F3 | C27 | 1.332882 |
| O4 | C28 | 1.433755 |
| O4 | C21 | 1.317896 |
| O5 | C20 | 1.195762 |
| O6 | C21 | 1.192302 |
| O7 | C32 | 1.406214 |
| O7 | C31 | 1.393652 |
| N8 | C23 | 1.149144 |
| C9 | C13 | 1.534589 |
| C9 | C10 | 1.523996 |
| C9 | C11 | 1.534247 |
| C9 | C12 | 1.528588 |
| C10 | C17 | 1.393859 |
| C10 | C16 | 1.391835 |
| C11 | H34 | 1.090623 |
| C11 | H35 | 1.091552 |
| C11 | H33 | 1.090205 |
| C12 | H36 | 1.091216 |
| C12 | H37 | 1.091209 |
| C12 | H38 | 1.090732 |
| C13 | H40 | 1.090932 |
| C13 | H41 | 1.091690 |
| C13 | H39 | 1.090537 |
| C14 | C15 | 1.522790 |
| C14 | C21 | 1.546352 |
| C14 | C23 | 1.458676 |
| C14 | C20 | 1.553976 |
| C15 | C19 | 1.389467 |
| C15 | C18 | 1.389103 |
| C16 | H42 | 1.080640 |
| C16 | C18 | 1.386303 |
| C17 | H43 | 1.082790 |
| C17 | C19 | 1.383872 |
| C18 | H44 | 1.081437 |
| C19 | H45 | 1.081863 |
| C20 | C22 | 1.499728 |
| C22 | C24 | 1.398312 |
| C22 | C25 | 1.389776 |
| C24 | C26 | 1.386536 |
| C24 | C27 | 1.505237 |
| C25 | H46 | 1.080682 |
| C25 | C29 | 1.386073 |
| C26 | H47 | 1.080249 |
| C26 | C30 | 1.386336 |
| C28 | H48 | 1.091323 |
| C28 | C31 | 1.519174 |
| C28 | H49 | 1.089505 |
| C29 | C30 | 1.382121 |
| C29 | H50 | 1.081455 |
| C30 | H51 | 1.081310 |
| C31 | H53 | 1.100192 |
| C31 | H52 | 1.093396 |
| C32 | H56 | 1.096680 |
| C32 | H54 | 1.093303 |
| C32 | H55 | 1.089300 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33241834 | Eh |
| Nuclear Repulsion | 3419.45159725 | Eh |
| Electronic Energy | -5003.78401559 | Eh |
| One Electron Energy | -8968.32570533 | Eh |
| Two Electron Energy | 3964.54168974 | Eh |
| Potential Energy | -3162.29775418 | Eh |
| Kinetic Energy | 1577.96533584 | Eh |
| Virial Ratio | 2.00403500 | |
| Dispersion correction | -0.033423100 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.25078 | -53.69809 | 1.55269 |
| y | -13.85044 | 14.47826 | 0.62782 |
| z | 2.68271 | -1.37360 | 1.30911 |
| μ [Debye] | 5.40320 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33241834 | Eh |
| Final Single Point Energy | -1584.36584144 | |
| Nuclear Repulsion | 3419.45159725 | Eh |
| Dispersion correction | -0.033423100 | Eh |
Report data
This HTML file
