GENERAL INFO
| Title: | Cyflumetofen_CONF50_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347655 |
| 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 | 1.337821 |
| F2 | C27 | 1.335876 |
| F3 | C27 | 1.335489 |
| O4 | C21 | 1.313998 |
| O4 | C28 | 1.435197 |
| O5 | C20 | 1.193756 |
| O6 | C21 | 1.198907 |
| O7 | C32 | 1.406247 |
| O7 | C31 | 1.393546 |
| N8 | C23 | 1.148316 |
| C9 | C11 | 1.535201 |
| C9 | C12 | 1.528039 |
| C9 | C13 | 1.533911 |
| C9 | C10 | 1.522336 |
| C10 | C16 | 1.395328 |
| C10 | C17 | 1.388935 |
| C11 | H35 | 1.090860 |
| C11 | H34 | 1.090582 |
| C11 | H33 | 1.091716 |
| C12 | H37 | 1.091301 |
| C12 | H38 | 1.090750 |
| C12 | H36 | 1.091395 |
| C13 | H41 | 1.091578 |
| C13 | H39 | 1.090464 |
| C13 | H40 | 1.091131 |
| C14 | C23 | 1.458902 |
| C14 | C21 | 1.537685 |
| C14 | C20 | 1.564343 |
| C14 | C15 | 1.524540 |
| C15 | C18 | 1.394348 |
| C15 | C19 | 1.384686 |
| C16 | C18 | 1.380643 |
| C16 | H42 | 1.082713 |
| C17 | H43 | 1.080703 |
| C17 | C19 | 1.387644 |
| C18 | H44 | 1.081772 |
| C19 | H45 | 1.081829 |
| C20 | C22 | 1.499514 |
| C22 | C24 | 1.392157 |
| C22 | C25 | 1.393223 |
| C24 | C26 | 1.389995 |
| C24 | C27 | 1.500608 |
| C25 | C29 | 1.383317 |
| C25 | H46 | 1.080964 |
| C26 | H47 | 1.082053 |
| C26 | C30 | 1.382581 |
| C28 | H49 | 1.089047 |
| C28 | H48 | 1.091710 |
| C28 | C31 | 1.520046 |
| C29 | H50 | 1.081702 |
| C29 | C30 | 1.386090 |
| C30 | H51 | 1.081435 |
| C31 | H53 | 1.099868 |
| C31 | H52 | 1.093825 |
| C32 | H54 | 1.093636 |
| C32 | H56 | 1.096916 |
| C32 | H55 | 1.089566 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32842279 | Eh |
| Nuclear Repulsion | 3573.67474888 | Eh |
| Electronic Energy | -5158.00317167 | Eh |
| One Electron Energy | -9276.19737158 | Eh |
| Two Electron Energy | 4118.19419991 | Eh |
| Potential Energy | -3162.31221791 | Eh |
| Kinetic Energy | 1577.98379512 | Eh |
| Virial Ratio | 2.00402072 | |
| Dispersion correction | -0.038347707 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.63067 | -32.92363 | 0.70704 |
| y | -3.49130 | 5.01795 | 1.52665 |
| z | -38.22644 | 35.91962 | -2.30682 |
| μ [Debye] | 7.25727 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32842279 | Eh |
| Final Single Point Energy | -1584.36677049 | |
| Nuclear Repulsion | 3573.67474888 | Eh |
| Dispersion correction | -0.038347707 | Eh |
Report data
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