GENERAL INFO
| Title: | Cyflumetofen_CONF184_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347704 |
| 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 | 1.335121 |
| F2 | C27 | 1.334980 |
| F3 | C27 | 1.336539 |
| O4 | C28 | 1.429119 |
| O4 | C21 | 1.324646 |
| O5 | C20 | 1.195608 |
| O6 | C21 | 1.190343 |
| O7 | C32 | 1.401393 |
| O7 | C31 | 1.396514 |
| N8 | C23 | 1.148848 |
| C9 | C11 | 1.534065 |
| C9 | C13 | 1.528468 |
| C9 | C10 | 1.523495 |
| C9 | C12 | 1.533943 |
| C10 | C17 | 1.390580 |
| C10 | C16 | 1.392972 |
| C11 | H33 | 1.091833 |
| C11 | H35 | 1.090381 |
| C11 | H34 | 1.090742 |
| C12 | H36 | 1.090273 |
| C12 | H38 | 1.090800 |
| C12 | H37 | 1.091836 |
| C13 | H41 | 1.090879 |
| C13 | H40 | 1.091249 |
| C13 | H39 | 1.091308 |
| C14 | C23 | 1.460154 |
| C14 | C15 | 1.522815 |
| C14 | C21 | 1.545113 |
| C14 | C20 | 1.569260 |
| C15 | C19 | 1.388434 |
| C15 | C18 | 1.389057 |
| C16 | H42 | 1.082789 |
| C16 | C18 | 1.383229 |
| C17 | H43 | 1.080763 |
| C17 | C19 | 1.385533 |
| C18 | H44 | 1.081857 |
| C19 | H45 | 1.079116 |
| C20 | C22 | 1.500740 |
| C22 | C24 | 1.394938 |
| C22 | C25 | 1.390218 |
| C24 | C26 | 1.388273 |
| C24 | C27 | 1.502022 |
| C25 | C29 | 1.384389 |
| C25 | H46 | 1.081287 |
| C26 | H47 | 1.080585 |
| C26 | C30 | 1.384694 |
| C28 | H48 | 1.089108 |
| C28 | H49 | 1.090868 |
| C28 | C31 | 1.510452 |
| C29 | H50 | 1.081496 |
| C29 | C30 | 1.383872 |
| C30 | H51 | 1.081378 |
| C31 | H52 | 1.099000 |
| C31 | H53 | 1.101124 |
| C32 | H56 | 1.095925 |
| C32 | H55 | 1.088705 |
| C32 | H54 | 1.097104 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33193615 | Eh |
| Nuclear Repulsion | 3458.59841891 | Eh |
| Electronic Energy | -5042.93035507 | Eh |
| One Electron Energy | -9047.35128414 | Eh |
| Two Electron Energy | 4004.42092907 | Eh |
| Potential Energy | -3162.30590671 | Eh |
| Kinetic Energy | 1577.97397056 | Eh |
| Virial Ratio | 2.00402920 | |
| Dispersion correction | -0.033536908 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.74947 | -27.69423 | -0.94476 |
| y | -11.23263 | 11.03136 | -0.20127 |
| z | -14.48997 | 13.84240 | -0.64758 |
| μ [Debye] | 2.95597 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33193615 | Eh |
| Final Single Point Energy | -1584.36547306 | |
| Nuclear Repulsion | 3458.59841891 | Eh |
| Dispersion correction | -0.033536908 | Eh |
Report data
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