GENERAL INFO
| Title: | Cyflumetofen_CONF850_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347592 |
| 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 | 1.334329 |
| F2 | C27 | 1.337977 |
| F3 | C27 | 1.336492 |
| O4 | C21 | 1.312040 |
| O4 | C28 | 1.430893 |
| O5 | C20 | 1.193574 |
| O6 | C21 | 1.199535 |
| O7 | C32 | 1.398145 |
| O7 | C31 | 1.392454 |
| N8 | C23 | 1.148075 |
| C9 | C13 | 1.534466 |
| C9 | C12 | 1.528271 |
| C9 | C10 | 1.523182 |
| C9 | C11 | 1.534135 |
| C10 | C16 | 1.393783 |
| C10 | C17 | 1.390294 |
| C11 | H35 | 1.091756 |
| C11 | H34 | 1.090795 |
| C11 | H33 | 1.090358 |
| C12 | H36 | 1.091340 |
| C12 | H37 | 1.090739 |
| C12 | H38 | 1.091344 |
| C13 | H40 | 1.091775 |
| C13 | H41 | 1.090246 |
| C13 | H39 | 1.090712 |
| C14 | C20 | 1.564567 |
| C14 | C21 | 1.540166 |
| C14 | C23 | 1.460252 |
| C14 | C15 | 1.523509 |
| C15 | C18 | 1.389193 |
| C15 | C19 | 1.388947 |
| C16 | H42 | 1.082724 |
| C16 | C18 | 1.382114 |
| C17 | H43 | 1.080746 |
| C17 | C19 | 1.386168 |
| C18 | H44 | 1.081686 |
| C19 | H45 | 1.082451 |
| C20 | C22 | 1.500738 |
| C22 | C24 | 1.391591 |
| C22 | C25 | 1.392730 |
| C24 | C26 | 1.390048 |
| C24 | C27 | 1.499697 |
| C25 | C29 | 1.383348 |
| C25 | H46 | 1.080486 |
| C26 | H47 | 1.082147 |
| C26 | C30 | 1.382438 |
| C28 | H49 | 1.090829 |
| C28 | C31 | 1.509995 |
| C28 | H48 | 1.088830 |
| C29 | H50 | 1.081586 |
| C29 | C30 | 1.386019 |
| C30 | H51 | 1.081424 |
| C31 | H53 | 1.102373 |
| C31 | H52 | 1.099753 |
| C32 | H55 | 1.096979 |
| C32 | H54 | 1.088500 |
| C32 | H56 | 1.097916 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32979624 | Eh |
| Nuclear Repulsion | 3480.54608820 | Eh |
| Electronic Energy | -5064.87588444 | Eh |
| One Electron Energy | -9090.84079942 | Eh |
| Two Electron Energy | 4025.96491498 | Eh |
| Potential Energy | -3162.32090840 | Eh |
| Kinetic Energy | 1577.99111216 | Eh |
| Virial Ratio | 2.00401693 | |
| Dispersion correction | -0.033867993 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.20689 | -26.62252 | 0.58436 |
| y | -7.45264 | 8.71316 | 1.26052 |
| z | -31.72696 | 29.41470 | -2.31226 |
| μ [Debye] | 6.85670 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32979624 | Eh |
| Final Single Point Energy | -1584.36366423 | |
| Nuclear Repulsion | 3480.5460882 | Eh |
| Dispersion correction | -0.033867993 | Eh |
Report data
This HTML file
