GENERAL INFO
| Title: | Cyflumetofen_CONF94_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347584 |
| 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 | 1.335846 |
| F2 | C27 | 1.336756 |
| F3 | C27 | 1.336139 |
| O4 | C21 | 1.315367 |
| O4 | C28 | 1.429405 |
| O5 | C20 | 1.191200 |
| O6 | C21 | 1.197168 |
| O7 | C32 | 1.403845 |
| O7 | C31 | 1.396528 |
| N8 | C23 | 1.148458 |
| C9 | C12 | 1.534208 |
| C9 | C13 | 1.528421 |
| C9 | C11 | 1.534457 |
| C9 | C10 | 1.523372 |
| C10 | C16 | 1.390704 |
| C10 | C17 | 1.393833 |
| C11 | H33 | 1.090209 |
| C11 | H35 | 1.090882 |
| C11 | H34 | 1.091851 |
| C12 | H37 | 1.091811 |
| C12 | H38 | 1.090926 |
| C12 | H36 | 1.090163 |
| C13 | H40 | 1.091479 |
| C13 | H41 | 1.090919 |
| C13 | H39 | 1.091368 |
| C14 | C20 | 1.565880 |
| C14 | C23 | 1.460486 |
| C14 | C21 | 1.543030 |
| C14 | C15 | 1.522196 |
| C15 | C19 | 1.388968 |
| C15 | C18 | 1.388197 |
| C16 | H42 | 1.080705 |
| C16 | C18 | 1.385846 |
| C17 | C19 | 1.382954 |
| C17 | H43 | 1.082648 |
| C18 | H44 | 1.082441 |
| C19 | H45 | 1.081728 |
| C20 | C22 | 1.502527 |
| C22 | C24 | 1.392415 |
| C22 | C25 | 1.391876 |
| C24 | C26 | 1.390519 |
| C24 | C27 | 1.501832 |
| C25 | H46 | 1.080853 |
| C25 | C29 | 1.383428 |
| C26 | H47 | 1.081946 |
| C26 | C30 | 1.382516 |
| C28 | H48 | 1.091367 |
| C28 | H49 | 1.090198 |
| C28 | C31 | 1.518363 |
| C29 | H50 | 1.081804 |
| C29 | C30 | 1.385441 |
| C30 | H51 | 1.081451 |
| C31 | H53 | 1.101153 |
| C31 | H52 | 1.092436 |
| C32 | H55 | 1.097275 |
| C32 | H54 | 1.088849 |
| C32 | H56 | 1.093886 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32989800 | Eh |
| Nuclear Repulsion | 3533.47744271 | Eh |
| Electronic Energy | -5117.80734070 | Eh |
| One Electron Energy | -9196.49662291 | Eh |
| Two Electron Energy | 4078.68928220 | Eh |
| Potential Energy | -3162.29804826 | Eh |
| Kinetic Energy | 1577.96815026 | Eh |
| Virial Ratio | 2.00403161 | |
| Dispersion correction | -0.035924021 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.60813 | -27.94346 | 0.66468 |
| y | -10.22673 | 10.29921 | 0.07248 |
| z | -45.14334 | 41.94774 | -3.19560 |
| μ [Debye] | 8.29846 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.329898 | Eh |
| Final Single Point Energy | -1584.36582202 | |
| Nuclear Repulsion | 3533.47744271 | Eh |
| Dispersion correction | -0.035924021 | Eh |
Report data
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