GENERAL INFO
| Title: | Cyflumetofen_CONF848_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347593 |
| 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 | 1.334879 |
| F2 | C27 | 1.337198 |
| F3 | C27 | 1.336269 |
| O4 | C28 | 1.431702 |
| O4 | C21 | 1.311359 |
| O5 | C20 | 1.193250 |
| O6 | C21 | 1.200340 |
| O7 | C32 | 1.398662 |
| O7 | C31 | 1.393069 |
| N8 | C23 | 1.148018 |
| C9 | C11 | 1.528350 |
| C9 | C12 | 1.534781 |
| C9 | C10 | 1.523713 |
| C9 | C13 | 1.534164 |
| C10 | C16 | 1.390751 |
| C10 | C17 | 1.393659 |
| C11 | H33 | 1.091409 |
| C11 | H35 | 1.090800 |
| C11 | H34 | 1.091352 |
| C12 | H38 | 1.091770 |
| C12 | H37 | 1.090854 |
| C12 | H36 | 1.090396 |
| C13 | H39 | 1.090843 |
| C13 | H41 | 1.091662 |
| C13 | H40 | 1.090079 |
| C14 | C20 | 1.566515 |
| C14 | C21 | 1.538614 |
| C14 | C23 | 1.459986 |
| C14 | C15 | 1.524925 |
| C15 | C19 | 1.389503 |
| C15 | C18 | 1.389479 |
| C16 | H42 | 1.080806 |
| C16 | C18 | 1.386439 |
| C17 | H43 | 1.082668 |
| C17 | C19 | 1.382604 |
| C18 | H44 | 1.081857 |
| C19 | H45 | 1.081690 |
| C20 | C22 | 1.500592 |
| C22 | C24 | 1.391087 |
| C22 | C25 | 1.392770 |
| C24 | C26 | 1.390427 |
| C24 | C27 | 1.499678 |
| C25 | C29 | 1.383175 |
| C25 | H46 | 1.080760 |
| C26 | C30 | 1.382163 |
| C26 | H47 | 1.082238 |
| C28 | C31 | 1.510777 |
| C28 | H49 | 1.091039 |
| C28 | H48 | 1.088758 |
| C29 | C30 | 1.386335 |
| C29 | H50 | 1.081686 |
| C30 | H51 | 1.081412 |
| C31 | H53 | 1.102200 |
| C31 | H52 | 1.099593 |
| C32 | H56 | 1.097166 |
| C32 | H55 | 1.088494 |
| C32 | H54 | 1.097862 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33044958 | Eh |
| Nuclear Repulsion | 3473.15408947 | Eh |
| Electronic Energy | -5057.48453905 | Eh |
| One Electron Energy | -9076.03310235 | Eh |
| Two Electron Energy | 4018.54856330 | Eh |
| Potential Energy | -3162.30748272 | Eh |
| Kinetic Energy | 1577.97703314 | Eh |
| Virial Ratio | 2.00402630 | |
| Dispersion correction | -0.033745725 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.87266 | -27.93343 | 0.93923 |
| y | -8.78579 | 9.95559 | 1.16980 |
| z | -28.67515 | 26.45045 | -2.22470 |
| μ [Debye] | 6.82029 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33044958 | Eh |
| Final Single Point Energy | -1584.3641953 | |
| Nuclear Repulsion | 3473.15408947 | Eh |
| Dispersion correction | -0.033745725 | Eh |
Report data
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