GENERAL INFO
| Title: | Cyflumetofen_CONF634_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347624 |
| 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 | 1.333239 |
| F2 | C27 | 1.336160 |
| F3 | C27 | 1.337265 |
| O4 | C21 | 1.318679 |
| O4 | C28 | 1.426107 |
| O5 | C20 | 1.195646 |
| O6 | C21 | 1.190108 |
| O7 | C31 | 1.394578 |
| O7 | C32 | 1.400494 |
| N8 | C23 | 1.149080 |
| C9 | C12 | 1.534172 |
| C9 | C10 | 1.523576 |
| C9 | C11 | 1.534119 |
| C9 | C13 | 1.528474 |
| C10 | C17 | 1.389017 |
| C10 | C16 | 1.396370 |
| C11 | H34 | 1.091777 |
| C11 | H35 | 1.090664 |
| C11 | H33 | 1.090169 |
| C12 | H38 | 1.090368 |
| C12 | H36 | 1.091667 |
| C12 | H37 | 1.090855 |
| C13 | H40 | 1.091188 |
| C13 | H39 | 1.090742 |
| C13 | H41 | 1.091328 |
| C14 | C15 | 1.521011 |
| C14 | C21 | 1.548151 |
| C14 | C23 | 1.459953 |
| C14 | C20 | 1.553366 |
| C15 | C19 | 1.384820 |
| C15 | C18 | 1.392841 |
| C16 | H42 | 1.082649 |
| C16 | C18 | 1.380311 |
| C17 | H43 | 1.080887 |
| C17 | C19 | 1.389240 |
| C18 | H44 | 1.081471 |
| C19 | H45 | 1.082248 |
| C20 | C22 | 1.500225 |
| C22 | C25 | 1.390163 |
| C22 | C24 | 1.397350 |
| C24 | C26 | 1.386750 |
| C24 | C27 | 1.503784 |
| C25 | H46 | 1.080874 |
| C25 | C29 | 1.385835 |
| C26 | H47 | 1.080463 |
| C26 | C30 | 1.385768 |
| C28 | H49 | 1.090316 |
| C28 | C31 | 1.510402 |
| C28 | H48 | 1.090436 |
| C29 | C30 | 1.382529 |
| C29 | H50 | 1.081460 |
| C30 | H51 | 1.081365 |
| C31 | H53 | 1.100918 |
| C31 | H52 | 1.099668 |
| C32 | H56 | 1.095883 |
| C32 | H55 | 1.088277 |
| C32 | H54 | 1.097253 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33308705 | Eh |
| Nuclear Repulsion | 3426.79400880 | Eh |
| Electronic Energy | -5011.12709585 | Eh |
| One Electron Energy | -8983.78599743 | Eh |
| Two Electron Energy | 3972.65890158 | Eh |
| Potential Energy | -3162.31571404 | Eh |
| Kinetic Energy | 1577.98262699 | Eh |
| Virial Ratio | 2.00402442 | |
| Dispersion correction | -0.032773281 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.88735 | -52.32242 | 0.56493 |
| y | -20.18920 | 20.11829 | -0.07091 |
| z | 2.14833 | -1.10919 | 1.03914 |
| μ [Debye] | 3.01177 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33308705 | Eh |
| Final Single Point Energy | -1584.36586033 | |
| Nuclear Repulsion | 3426.7940088 | Eh |
| Dispersion correction | -0.032773281 | Eh |
Report data
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